2-cyano-N-(3,3-diphenylpropyl)acetamide

• ChemBase ID: 36916
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: c1ccc(C(c2ccccc2)CCNC(=O)CC#N)cc1
• Canonical SMILES: N#CCC(=O)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H18N2O/c19-13-11-18(21)20-14-12-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17H,11-12,14H2,(H,20,21)
• InChIKey: WXJANFDJSGONRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(3,3-diphenylpropyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(3,3-diphenylpropyl)acetamide
• Synonyms: 2-Cyano-N-(3,3-diphenylpropyl)acetamide

Database IDs

• MDL Number: MFCD01343549
• PubChem SID: 161000223
• PubChem CID: 5142368

CALCULATED PROPERTIES

• Acid pKa: 10.237209
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.022084
• LogD (pH = 7.4): 3.0215313
• Log P: 3.0220912
• Molar Refractivity: 83.2982 cm^3
• Polarizability: 32.034256 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false