N,N'-dibenzyl-N'',N'''-bis(propan-2-yl)propanediamide

• ChemBase ID: 230725
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: C(=O)(CC(=O)N(Cc1ccccc1)C(C)C)N(Cc1ccccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)CC(=O)N(C(C)C)Cc1ccccc1)Cc1ccccc1)C
• InChI: InChI=1S/C23H30N2O2/c1-18(2)24(16-20-11-7-5-8-12-20)22(26)15-23(27)25(19(3)4)17-21-13-9-6-10-14-21/h5-14,18-19H,15-17H2,1-4H3
• InChIKey: UXSUXHVYBCUEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-dibenzyl-N'',N'''-bis(propan-2-yl)propanediamide
• IUPAC Traditional name: N,N'-dibenzyl-N'',N'''-diisopropylpropanediamide
• Synonyms: N,N'-Dibenzyl-N,N'-diisopropyl-malonamide

Database IDs

• MDL Number: MFCD00032336
• PubChem SID: 164286635
• PubChem CID: 3868220

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.556259
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9454138
• LogD (pH = 7.4): 3.945411
• Log P: 3.945414
• Molar Refractivity: 109.779 cm^3
• Polarizability: 42.607273 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 8

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.299

Product Information

• Purity: 95%