N,N'-dibenzyl-N'',N'''-dimethylpropanediamide

• ChemBase ID: 229200
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(C(=O)N(Cc1ccccc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)CC(=O)N(Cc1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O2/c1-20(14-16-9-5-3-6-10-16)18(22)13-19(23)21(2)15-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3
• InChIKey: XLKJSXXRSQNBJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-dibenzyl-N'',N'''-dimethylpropanediamide
• IUPAC Traditional name: N,N'-dibenzyl-N'',N'''-dimethylpropanediamide
• Synonyms: N,N'-Dibenzyl-N,N'-dimethyl-malonamide

Database IDs

• CAS Number: 14288-00-7
• MDL Number: MFCD03966848
• PubChem SID: 164285110
• PubChem CID: 2392235

CALCULATED PROPERTIES

• Acid pKa: 12.59745
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.398648
• LogD (pH = 7.4): 2.3986452
• Log P: 2.398648
• Molar Refractivity: 91.4442 cm^3
• Polarizability: 35.22965 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.623

Product Information

• Purity: 95%