N,N-dibenzyl-2-cyanoacetamide

• ChemBase ID: 36929
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: c1ccc(CN(C(=O)CC#N)Cc2ccccc2)cc1
• Canonical SMILES: N#CCC(=O)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C17H16N2O/c18-12-11-17(20)19(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10H,11,13-14H2
• InChIKey: XCGXLOKKKTYKSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dibenzyl-2-cyanoacetamide
• IUPAC Traditional name: N,N-dibenzyl-2-cyanoacetamide
• Synonyms: N,N-Dibenzyl-2-cyanoacetamide

Database IDs

• MDL Number: MFCD02605692
• PubChem SID: 161000236
• PubChem CID: 3445635

CALCULATED PROPERTIES

• Acid pKa: 12.410577
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8161874
• LogD (pH = 7.4): 2.816183
• Log P: 2.8161874
• Molar Refractivity: 78.8079 cm^3
• Polarizability: 30.186934 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false