N,N'-dibenzyl-N'',N'''-diethylpropanediamide

• ChemBase ID: 229203
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(C(=O)N(Cc1ccccc1)CC)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)CC(=O)N(Cc1ccccc1)CC)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-3-22(16-18-11-7-5-8-12-18)20(24)15-21(25)23(4-2)17-19-13-9-6-10-14-19/h5-14H,3-4,15-17H2,1-2H3
• InChIKey: UXXQBWCUGQPVDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-dibenzyl-N'',N'''-diethylpropanediamide
• IUPAC Traditional name: N,N'-dibenzyl-N'',N'''-diethylpropanediamide
• Synonyms: N,N'-Dibenzyl-N,N'-diethyl-malonamide

Database IDs

• MDL Number: MFCD03966859
• PubChem SID: 164285113
• PubChem CID: 2392254

CALCULATED PROPERTIES

• Acid pKa: 12.576859
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.112264
• LogD (pH = 7.4): 3.112261
• Log P: 3.112264
• Molar Refractivity: 100.9414 cm^3
• Polarizability: 38.917995 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.681

Product Information

• Purity: 95%