2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid

C18H18ClN3O4 — CID 150845378

IUPAC2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid
SMILESCC(=O)c1cc(Cl)c(CN)cc1NCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H18ClN3O4/c1-10(23)13-7-14(19)11(8-20)6-16(13)21-9-17(24)22-15-5-3-2-4-12(15)18(25)26/h2-7,21H,8-9,20H2,1H3,(H,22,24)(H,25,26)
InChIKeyKOWPBFFKKPKNRC-UHFFFAOYSA-N
MW375.81 g/mol
LogP2.75
Rot. Bonds7

About 2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid

2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid (PubChem CID 150845378) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid
PubChem CID150845378
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid
SMILESCC(=O)c1cc(Cl)c(CN)cc1NCC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C18H18ClN3O4/c1-10(23)13-7-14(19)11(8-20)6-16(13)21-9-17(24)22-15-5-3-2-4-12(15)18(25)26/h2-7,21H,8-9,20H2,1H3,(H,22,24)(H,25,26)
InChIKeyKOWPBFFKKPKNRC-UHFFFAOYSA-N
XLogP2.75
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(5-chloro-4-methyl-2-propanoylanilino)acetyl]amino]benzoic acid
CID 25025738
2-[[2-(2-methoxyanilino)acetyl]amino]benzoic acid
CID 18929239
2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid
CID 174556616
N-(2-acetylphenyl)-2-[2-chloro-4-(trifluoromethyl)anilino]acetamide
CID 55444935
2-(2-acetylanilino)-N-(5-chloro-2-fluorophenyl)acetamide
CID 46633480
2-[[2-(3-methylanilino)acetyl]amino]benzoic acid
CID 10589114
2-(2-acetylanilino)-N-phenylacetamide
CID 9103782
2-[[2-(2-chlorophenyl)acetyl]amino]benzoic acid
CID 17296977
N-(2-acetylphenyl)-2-(4-phenylanilino)acetamide
CID 39912347
N-(2-acetylphenyl)-2-(2,6-dichlorophenyl)acetamide
CID 4800695
N-(2-acetylphenyl)-2-[2-[(1S)-1-hydroxyethyl]anilino]acetamide
CID 95776980
2-[[2-(5-chloro-2-methylanilino)acetyl]amino]-N-phenylbenzamide
CID 16553153

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid (CID 150845378) is 2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid is CC(=O)c1cc(Cl)c(CN)cc1NCC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid?
The InChIKey is KOWPBFFKKPKNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-10(23)13-7-14(19)11(8-20)6-16(13)21-9-17(24)22-15-5-3-2-4-12(15)18(25)26/h2-7,21H,8-9,20H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid?
2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid has a molecular weight of 375.81 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid is sourced from PubChem (CID 150845378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).