N,N,N',N'-tetrabenzylpropanediamide

• ChemBase ID: 230724
• Molecular Formular: C31H30N2O2
• Molecular Mass: 462.5821
• Monoisotopic Mass: 462.23072821
• SMILES: C(C(=O)N(Cc1ccccc1)Cc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1ccccc1)Cc1ccccc1)CC(=O)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C31H30N2O2/c34-30(32(22-26-13-5-1-6-14-26)23-27-15-7-2-8-16-27)21-31(35)33(24-28-17-9-3-10-18-28)25-29-19-11-4-12-20-29/h1-20H,21-25H2
• InChIKey: HFKGPCMRODOLRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,N',N'-tetrabenzylpropanediamide
• IUPAC Traditional name: N,N,N',N'-tetrabenzylpropanediamide
• Synonyms: N,N,N',N'-Tetrabenzyl-malonamide

Database IDs

• CAS Number: 87898-62-2
• MDL Number: MFCD03964664
• PubChem SID: 164286634
• PubChem CID: 2384529

CALCULATED PROPERTIES

• Acid pKa: 12.543645
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8475943
• LogD (pH = 7.4): 5.847591
• Log P: 5.8475943
• Molar Refractivity: 140.6694 cm^3
• Polarizability: 54.471207 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.895

Product Information

• Purity: 95%