N,N'-diphenylpropanediamide

• ChemBase ID: 76609
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: N(c1ccccc1)C(=O)CC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C15H14N2O2/c18-14(16-12-7-3-1-4-8-12)11-15(19)17-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)(H,17,19)
• InChIKey: YYAQOJILQOVUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-diphenylpropanediamide
• IUPAC Traditional name: N,N'-diphenylpropanediamide
• Synonyms: Malonic acid; dianilide; N,N'-Diphenylmalonamide; N,N'-Diphenyl-malonamide

Database IDs

• CAS Number: 621-10-3
• MDL Number: MFCD00020645
• PubChem SID: 162041513
• PubChem CID: 69298

CALCULATED PROPERTIES

• Acid pKa: 13.320225
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5374866
• LogD (pH = 7.4): 2.537486
• Log P: 2.5374866
• Molar Refractivity: 75.5424 cm^3
• Polarizability: 27.83944 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 2.065

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%