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Acylaminobenzoic acid and derivatives

Organic compounds that consist of a benzoic acid with an acylamino substitution; an acylamino substitution consists of a carbon atom bonded to a carbonyl group that is bonded to a nitrogen atom bonded to a hydrogen atom and an organic group.

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1

5-Acetamido-2-aminobenzoic acid, 97%

CAS: 50670-83-2 Molecular Formula: C9H10N2O3 Molecular Weight (g/mol): 194.19 MDL Number: MFCD00060120 InChI Key: GSOHXJQXAKNJES-UHFFFAOYSA-N Synonym: 5-acetamidoanthranilic acid,2-amino-5-acetamidobenzoic acid,benzoic acid, 5-acetylamino-2-amino,5-acetylamino-2-aminobenzoic acid,5-acetamino-2-aminobenzoic acid,5-acetamidoanthranilicacid,acmc-209kp2,5-acetylaminoanthanilic acid,5-acetamido-2-aminobenzoicacid,2-amino-5-acetaminobenzoic acid PubChem CID: 170890 IUPAC Name: 5-acetamido-2-aminobenzoic acid SMILES: CC(=O)NC1=CC(=C(C=C1)N)C(=O)O

PubChem CID 170890
CAS 50670-83-2
Molecular Weight (g/mol) 194.19
MDL Number MFCD00060120
SMILES CC(=O)NC1=CC(=C(C=C1)N)C(=O)O
Synonym 5-acetamidoanthranilic acid,2-amino-5-acetamidobenzoic acid,benzoic acid, 5-acetylamino-2-amino,5-acetylamino-2-aminobenzoic acid,5-acetamino-2-aminobenzoic acid,5-acetamidoanthranilicacid,acmc-209kp2,5-acetylaminoanthanilic acid,5-acetamido-2-aminobenzoicacid,2-amino-5-acetaminobenzoic acid
IUPAC Name 5-acetamido-2-aminobenzoic acid
InChI Key GSOHXJQXAKNJES-UHFFFAOYSA-N
Molecular Formula C9H10N2O3
2

4-Acetamido-2-methylbenzoic acid, 96%

CAS: 103204-69-9 Molecular Formula: C10H11NO3 Molecular Weight (g/mol): 193.202 MDL Number: MFCD02258874 InChI Key: AQPDTYYKDYMCTH-UHFFFAOYSA-N Synonym: 4-acetylamino-2-methylbenzoic acid,benzoic acid, 4-acetylamino-2-methyl,4-acetamido-2-methyl-benzoic acid,acmc-20amqf,4-acetamido-o-toluic acid,4'-acetamido-2-methylbenzoicacid,4-acetylamino-2-methyl-benzoic acid,o-toluic acid, 4-acetamido-6ci,n-acetyl-4-amino-2-methyl-benzoic acid PubChem CID: 2735224 IUPAC Name: 4-acetamido-2-methylbenzoic acid SMILES: CC1=C(C=CC(=C1)NC(=O)C)C(=O)O

PubChem CID 2735224
CAS 103204-69-9
Molecular Weight (g/mol) 193.202
MDL Number MFCD02258874
SMILES CC1=C(C=CC(=C1)NC(=O)C)C(=O)O
Synonym 4-acetylamino-2-methylbenzoic acid,benzoic acid, 4-acetylamino-2-methyl,4-acetamido-2-methyl-benzoic acid,acmc-20amqf,4-acetamido-o-toluic acid,4'-acetamido-2-methylbenzoicacid,4-acetylamino-2-methyl-benzoic acid,o-toluic acid, 4-acetamido-6ci,n-acetyl-4-amino-2-methyl-benzoic acid
IUPAC Name 4-acetamido-2-methylbenzoic acid
InChI Key AQPDTYYKDYMCTH-UHFFFAOYSA-N
Molecular Formula C10H11NO3
3

Methyl 2-(acetylamino)-3-nitrobenzoate, 97%, Thermo Scientific™

CAS: 95067-27-9 Molecular Formula: C10H10N2O5 Molecular Weight (g/mol): 238.20 MDL Number: MFCD00157613 InChI Key: PHFRWNCHBPVTJN-UHFFFAOYSA-N Synonym: methyl 2-acetylamino-3-nitrobenzoate,methyl 2-acetamido-3-nitro-benzoate,2-acetylamino-3-nitro-benzoic acid methyl ester,2-acetamido-3-nitrobenzoic acid methyl ester,methyl-2-acetylamino-3-nitrobenzoate,methyl2-acetylamino-3-nitrobenzoate,2-acetylamino-3-nitrobenzoic acid methyl ester PubChem CID: 2782278 IUPAC Name: methyl 2-acetamido-3-nitrobenzoate SMILES: COC(=O)C1=C(NC(C)=O)C(=CC=C1)[N+]([O-])=O

PubChem CID 2782278
CAS 95067-27-9
Molecular Weight (g/mol) 238.20
MDL Number MFCD00157613
SMILES COC(=O)C1=C(NC(C)=O)C(=CC=C1)[N+]([O-])=O
Synonym methyl 2-acetylamino-3-nitrobenzoate,methyl 2-acetamido-3-nitro-benzoate,2-acetylamino-3-nitro-benzoic acid methyl ester,2-acetamido-3-nitrobenzoic acid methyl ester,methyl-2-acetylamino-3-nitrobenzoate,methyl2-acetylamino-3-nitrobenzoate,2-acetylamino-3-nitrobenzoic acid methyl ester
IUPAC Name methyl 2-acetamido-3-nitrobenzoate
InChI Key PHFRWNCHBPVTJN-UHFFFAOYSA-N
Molecular Formula C10H10N2O5
4

Methyl 4-Acetamido-2-methoxybenzoate, TRC

CAS: 4093-29-2 Molecular Formula: C11 H13 N O4 Molecular Weight (g/mol): 223.23 Synonym: Methyl 4-(Acetylamino)-2-methoxybenzoate,Metoclopramide Imp. D (EP),Metoclopramide Imp. D (EP),Metoclopramide USP Related Compound D,Metoclopramide USP RC D,Methyl 4-(Acetylamino)-2-methoxybenzoate,Metoclopramide Related Compound D,Metoclopramide Hydrochloride Monohydrate Impurity D,Metoclopramide Impurity D IUPAC Name: methyl 4-acetamido-2-methoxybenzoate SMILES: COC(=O)c1ccc(NC(=O)C)cc1OC

CAS 4093-29-2
Molecular Weight (g/mol) 223.23
SMILES COC(=O)c1ccc(NC(=O)C)cc1OC
Synonym Methyl 4-(Acetylamino)-2-methoxybenzoate,Metoclopramide Imp. D (EP),Metoclopramide Imp. D (EP),Metoclopramide USP Related Compound D,Metoclopramide USP RC D,Methyl 4-(Acetylamino)-2-methoxybenzoate,Metoclopramide Related Compound D,Metoclopramide Hydrochloride Monohydrate Impurity D,Metoclopramide Impurity D
IUPAC Name methyl 4-acetamido-2-methoxybenzoate
Molecular Formula C11 H13 N O4
5

Methyl 4-Acetamido-2-hydroxybenzoate, TRC

CAS: 4093-28-1 Molecular Formula: C10 H11 N O4 Molecular Weight (g/mol): 209.2 Synonym: Methyl 4-(Acetylamino)-2-hydroxybenzoate IUPAC Name: methyl 4-acetamido-2-hydroxybenzoate SMILES: COC(=O)c1ccc(NC(=O)C)cc1O

CAS 4093-28-1
Molecular Weight (g/mol) 209.2
SMILES COC(=O)c1ccc(NC(=O)C)cc1O
Synonym Methyl 4-(Acetylamino)-2-hydroxybenzoate
IUPAC Name methyl 4-acetamido-2-hydroxybenzoate
Molecular Formula C10 H11 N O4
6

Methyl 4-Acetylamino-5-chloro-2-methoxybenzoate, TRC

CAS: 4093-31-6 Molecular Formula: C11 H12 Cl N O4 Molecular Weight (g/mol): 257.67 Synonym: Methyl 4-(Acetylamino)-5-chloro-2-methoxybenzoate,Metoclopramide Imp. B (EP) IUPAC Name: methyl 4-acetamido-5-chloro-2-methoxybenzoate SMILES: COC(=O)c1cc(Cl)c(NC(=O)C)cc1OC

CAS 4093-31-6
Molecular Weight (g/mol) 257.67
SMILES COC(=O)c1cc(Cl)c(NC(=O)C)cc1OC
Synonym Methyl 4-(Acetylamino)-5-chloro-2-methoxybenzoate,Metoclopramide Imp. B (EP)
IUPAC Name methyl 4-acetamido-5-chloro-2-methoxybenzoate
Molecular Formula C11 H12 Cl N O4
7

Methyl 4-Acetamido-5-bromo-2-methoxybenzoate, TRC

CAS: 4093-34-9 Molecular Formula: C11H12BrNO4 Molecular Weight (g/mol): 302.12 Synonym: 4-Acetamido-5-bromo-o-anisic Acid Methyl Ester,4-(Acetylamino)-5-bromo-2-methoxy-benzoic Acid Methyl Ester,Bromopride Impurity B IUPAC Name: methyl 4-acetamido-5-bromo-2-methoxybenzoate SMILES: COC(=O)c1cc(Br)c(NC(=O)C)cc1OC

CAS 4093-34-9
Molecular Weight (g/mol) 302.12
SMILES COC(=O)c1cc(Br)c(NC(=O)C)cc1OC
Synonym 4-Acetamido-5-bromo-o-anisic Acid Methyl Ester,4-(Acetylamino)-5-bromo-2-methoxy-benzoic Acid Methyl Ester,Bromopride Impurity B
IUPAC Name methyl 4-acetamido-5-bromo-2-methoxybenzoate
Molecular Formula C11H12BrNO4
9

Metalaxyl metabolit CGA 108906, TRC

CAS: 104390-56-9 Molecular Formula: C14 H17 N O6 Molecular Weight (g/mol): 295.29 Synonym: 2-[(1-Carboxyethyl)(2-methoxyacetyl)amino]-3-methylbenzoic acid,2-[(1-Carboxyethyl)(methoxyacetyl)amino]-3-methyl-benzoic Acid,Benzoic acid, 2-[(1-carboxyethyl)(methoxyacetyl)amino]-3-methyl- (9CI),Benzoic acid, 2-[(1-carboxyethyl)(methoxyacetyl)amino]-3-methyl-, (±)-,Metalaxyl metabolite CGA 108906 IUPAC Name: 2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid SMILES: COCC(=O)N(C(C)C(=O)O)c1c(C)cccc1C(=O)O

CAS 104390-56-9
Molecular Weight (g/mol) 295.29
SMILES COCC(=O)N(C(C)C(=O)O)c1c(C)cccc1C(=O)O
Synonym 2-[(1-Carboxyethyl)(2-methoxyacetyl)amino]-3-methylbenzoic acid,2-[(1-Carboxyethyl)(methoxyacetyl)amino]-3-methyl-benzoic Acid,Benzoic acid, 2-[(1-carboxyethyl)(methoxyacetyl)amino]-3-methyl- (9CI),Benzoic acid, 2-[(1-carboxyethyl)(methoxyacetyl)amino]-3-methyl-, (±)-,Metalaxyl metabolite CGA 108906
IUPAC Name 2-[1-carboxyethyl-(2-methoxyacetyl)amino]-3-methylbenzoic acid
Molecular Formula C14 H17 N O6
10

N-(4-Carboxyphenyl)succinamic acid, 99%, Thermo Scientific Chemicals

CAS: 76475-62-2 Molecular Formula: C11H11NO5 Molecular Weight (g/mol): 237.21 MDL Number: MFCD00020530 InChI Key: IOKXKKSBNJCKOY-UHFFFAOYSA-N Synonym: 4-3-carboxypropanamido benzoic acid,4-3-carboxypropanoyl amino benzoic acid,n-4-carboxyphenyl succinamic acid,4-3-carboxypropanoylamino benzoic acid,cbkinase1_000202,cbkinase1_012602,cambridge id 5122038,n-4-carboxyphenyl succinamidic acid,4-2-carboxyethylcarboxamido benzoic acid PubChem CID: 765581 IUPAC Name: 4-(3-carboxypropanoylamino)benzoic acid SMILES: OC(=O)CCC(=O)NC1=CC=C(C=C1)C(O)=O

PubChem CID 765581
CAS 76475-62-2
Molecular Weight (g/mol) 237.21
MDL Number MFCD00020530
SMILES OC(=O)CCC(=O)NC1=CC=C(C=C1)C(O)=O
Synonym 4-3-carboxypropanamido benzoic acid,4-3-carboxypropanoyl amino benzoic acid,n-4-carboxyphenyl succinamic acid,4-3-carboxypropanoylamino benzoic acid,cbkinase1_000202,cbkinase1_012602,cambridge id 5122038,n-4-carboxyphenyl succinamidic acid,4-2-carboxyethylcarboxamido benzoic acid
IUPAC Name 4-(3-carboxypropanoylamino)benzoic acid
InChI Key IOKXKKSBNJCKOY-UHFFFAOYSA-N
Molecular Formula C11H11NO5
11

Ethopabate, TRC

CAS: 59-06-3 Molecular Formula: C12 H15 N O4 Molecular Weight (g/mol): 237.25 Synonym: Benzoic acid, 4-(acetylamino)-2-ethoxy-, methyl ester,Benzoic acid, 4-acetamido-2-ethoxy-, methyl ester (7CI,8CI),4-Acetamido-2-ethoxybenzoic acid methyl ester,Ethopabate,Ethyl pabate,Methyl 2-ethoxy-4-acetamidobenzoate,Methyl 4-(acetylamino)-2-ethoxybenzoate,Methyl 4-acetamido-2-ethoxybenzoate IUPAC Name: methyl 4-acetamido-2-ethoxybenzoate SMILES: CCOc1cc(NC(=O)C)ccc1C(=O)OC

CAS 59-06-3
Molecular Weight (g/mol) 237.25
SMILES CCOc1cc(NC(=O)C)ccc1C(=O)OC
Synonym Benzoic acid, 4-(acetylamino)-2-ethoxy-, methyl ester,Benzoic acid, 4-acetamido-2-ethoxy-, methyl ester (7CI,8CI),4-Acetamido-2-ethoxybenzoic acid methyl ester,Ethopabate,Ethyl pabate,Methyl 2-ethoxy-4-acetamidobenzoate,Methyl 4-(acetylamino)-2-ethoxybenzoate,Methyl 4-acetamido-2-ethoxybenzoate
IUPAC Name methyl 4-acetamido-2-ethoxybenzoate
Molecular Formula C12 H15 N O4
12

Ioversol, TRC

CAS: 87771-40-2 Molecular Formula: C18 H24 I3 N3 O9 Molecular Weight (g/mol): 807.11 Synonym: 1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo- (9CI),N1,N3-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo-1,3-benzenedicarboxamide,1-N,3-N-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide,Ioversol,MP 328,Optiray,Optiray 320,P 530,P 530 (contrast agent) IUPAC Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide SMILES: OCCN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I

CAS 87771-40-2
Molecular Weight (g/mol) 807.11
SMILES OCCN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
Synonym 1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo- (9CI),N1,N3-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo-1,3-benzenedicarboxamide,1-N,3-N-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide,Ioversol,MP 328,Optiray,Optiray 320,P 530,P 530 (contrast agent)
IUPAC Name 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular Formula C18 H24 I3 N3 O9
13

N-Acetal Bromopride, TRC

CAS: 94135-22-5 Molecular Formula: C16H24BrN3O3 Molecular Weight (g/mol): 386.28 Synonym: 4-(Acetylamino)-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxy-benzamide,Bromopride Impurity A IUPAC Name: 4-acetamido-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide SMILES: CCN(CC)CCNC(=O)c1cc(Br)c(NC(=O)C)cc1OC

CAS 94135-22-5
Molecular Weight (g/mol) 386.28
SMILES CCN(CC)CCNC(=O)c1cc(Br)c(NC(=O)C)cc1OC
Synonym 4-(Acetylamino)-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxy-benzamide,Bromopride Impurity A
IUPAC Name 4-acetamido-5-bromo-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
Molecular Formula C16H24BrN3O3
14

Iopamidol, TRC

CAS: 60166-93-0 Molecular Formula: C17 H22 I3 N3 O8 Molecular Weight (g/mol): 777.09 Synonym: Iopamidol,N,N'-Bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide IUPAC Name: 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I

CAS 60166-93-0
Molecular Weight (g/mol) 777.09
SMILES C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I
Synonym Iopamidol,N,N'-Bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
IUPAC Name 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular Formula C17 H22 I3 N3 O8