3-[[(4-aminobenzoyl)amino]methyl]benzoic acid

C15H14N2O3 — CID 61162089

IUPAC3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
SMILESNc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C15H14N2O3/c16-13-6-4-11(5-7-13)14(18)17-9-10-2-1-3-12(8-10)15(19)20/h1-8H,9,16H2,(H,17,18)(H,19,20)
InChIKeyQRJAKNBXJVUIKV-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.90
Rot. Bonds4

About 3-[[(4-aminobenzoyl)amino]methyl]benzoic acid

3-[[(4-aminobenzoyl)amino]methyl]benzoic acid (PubChem CID 61162089) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-[[(4-aminobenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
PubChem CID61162089
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
SMILESNc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C15H14N2O3/c16-13-6-4-11(5-7-13)14(18)17-9-10-2-1-3-12(8-10)15(19)20/h1-8H,9,16H2,(H,17,18)(H,19,20)
InChIKeyQRJAKNBXJVUIKV-UHFFFAOYSA-N
XLogP1.90
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
3-[[(3,4-dihydroxybenzoyl)amino]methyl]benzoic acid
CID 107728027
3-[[(4-aminobenzoyl)amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719732
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
3-[(furan-3-carbonylamino)methyl]benzoic acid
CID 60894235
N-[(3-aminophenyl)methyl]-4-fluorobenzamide
CID 55083550
3-[[(5-iodothiophene-3-carbonyl)amino]methyl]benzoic acid
CID 79685448
3-[(1H-indole-6-carbonylamino)methyl]benzoic acid
CID 84761714
4-(benzamidomethyl)benzoic acid
CID 10879683
N-[(3-tert-butylphenyl)methyl]benzamide
CID 58788636
3-(2-aminoethyl)-N-benzylbenzamide
CID 62591363

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-aminobenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-aminobenzoyl)amino]methyl]benzoic acid (CID 61162089) is 3-[[(4-aminobenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-aminobenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-aminobenzoyl)amino]methyl]benzoic acid is Nc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[(4-aminobenzoyl)amino]methyl]benzoic acid?
The InChIKey is QRJAKNBXJVUIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c16-13-6-4-11(5-7-13)14(18)17-9-10-2-1-3-12(8-10)15(19)20/h1-8H,9,16H2,(H,17,18)(H,19,20).
What are the key properties of 3-[[(4-aminobenzoyl)amino]methyl]benzoic acid?
3-[[(4-aminobenzoyl)amino]methyl]benzoic acid has a molecular weight of 270.29 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-aminobenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 61162089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).