3-amino-N-(4-acetamidophenyl)benzamide

• ChemBase ID: 23317
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: C(=O)(Nc1ccc(NC(=O)C)cc1)c1cc(N)ccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)NC(=O)c1cccc(c1)N
• InChI: InChI=1S/C15H15N3O2/c1-10(19)17-13-5-7-14(8-6-13)18-15(20)11-3-2-4-12(16)9-11/h2-9H,16H2,1H3,(H,17,19)(H,18,20)
• InChIKey: SWSQFYIDWSBGIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-acetamidophenyl)benzamide
• IUPAC Traditional name: 3-amino-N-(4-acetamidophenyl)benzamide
• Synonyms: N-[4-(Acetylamino)phenyl]-3-aminobenzamide

Database IDs

• MDL Number: MFCD09943826
• PubChem SID: 160986624
• PubChem CID: 22763720

CALCULATED PROPERTIES

• Acid pKa: 11.928227
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.472443
• LogD (pH = 7.4): 1.4738842
• Log P: 1.473915
• Molar Refractivity: 81.1549 cm^3
• Polarizability: 28.954206 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false