2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid

C20H22N2O4 — CID 3756720

IUPAC2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid
SMILESCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H22N2O4/c1-2-3-4-9-18(23)21-15-12-10-14(11-13-15)19(24)22-17-8-6-5-7-16(17)20(25)26/h5-8,10-13H,2-4,9H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyPYGFDGWGWUZQIB-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.16
Rot. Bonds8

About 2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid

2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid (PubChem CID 3756720) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid
PubChem CID3756720
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid
SMILESCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H22N2O4/c1-2-3-4-9-18(23)21-15-12-10-14(11-13-15)19(24)22-17-8-6-5-7-16(17)20(25)26/h5-8,10-13H,2-4,9H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyPYGFDGWGWUZQIB-UHFFFAOYSA-N
XLogP4.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(dodecanoylamino)-N-phenylbenzamide
CID 5109500
4-[[2-(tetradecanoylamino)benzoyl]amino]benzoic acid
CID 155548580
2-(hexacosanoylamino)benzoic acid
CID 123304158
N-[4-(heptanoylamino)phenyl]benzamide
CID 54789055
N-(2-chlorophenyl)-4-(octanoylamino)benzamide
CID 171980600
N-benzyl-N-methyl-2-[[4-(pentanoylamino)benzoyl]amino]benzamide
CID 17312196
2-(octadec-9-enoylamino)benzoic acid
CID 54292093
N-[4-[(hexanoylamino)carbamoyl]phenyl]pentanamide
CID 4953980
2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid
CID 25113731
N-phenylheptatetracontanamide
CID 150503307
N-phenylpentacosanamide
CID 19025260
N,N'-bis(4-benzamidophenyl)hexanediamide
CID 17235924

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid (CID 3756720) is 2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid is CCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid?
The InChIKey is PYGFDGWGWUZQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-3-4-9-18(23)21-15-12-10-14(11-13-15)19(24)22-17-8-6-5-7-16(17)20(25)26/h5-8,10-13H,2-4,9H2,1H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid?
2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid is sourced from PubChem (CID 3756720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).