N-(4-aminophenyl)-2-(phenylformamido)acetamide

• ChemBase ID: 40425
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: C(=O)(NCC(=O)Nc1ccc(N)cc1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N)CNC(=O)c1ccccc1
• InChI: InChI=1S/C15H15N3O2/c16-12-6-8-13(9-7-12)18-14(19)10-17-15(20)11-4-2-1-3-5-11/h1-9H,10,16H2,(H,17,20)(H,18,19)
• InChIKey: LQXUAYGZHHVIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-(phenylformamido)acetamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-(phenylformamido)acetamide
• Synonyms: N-[2-(4-Aminoanilino)-2-oxoethyl]-benzenecarboxamide; N-[2-(4-aminoanilino)-2-oxoethyl]benzenecarboxamide

Database IDs

• CAS Number: 108717-59-5
• MDL Number: MFCD00172388
• PubChem SID: 162045188
• PubChem CID: 2763484

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): 1.1208152
• LogD (pH = 7.4): 1.1307926
• Log P: 1.1309215
• Molar Refractivity: 79.0954 cm^3
• Polarizability: 28.774765 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.296341
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 228 - 230 °C; 228-230°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%