N,N'-bis(1-phenylethyl)propanediamide

• ChemBase ID: 229123
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(CC(=O)NC(c1ccccc1)C)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NC(=O)CC(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C19H22N2O2/c1-14(16-9-5-3-6-10-16)20-18(22)13-19(23)21-15(2)17-11-7-4-8-12-17/h3-12,14-15H,13H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: MIDRZCZSDLTAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(1-phenylethyl)propanediamide
• IUPAC Traditional name: N,N'-bis(1-phenylethyl)propanediamide
• Synonyms: N,N'-Bis-(1-phenyl-ethyl)-malonamide

Database IDs

• CAS Number: 102164-41-0
• MDL Number: MFCD01084400
• PubChem SID: 164285033
• PubChem CID: 4349881

CALCULATED PROPERTIES

• Acid pKa: 12.677295
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.784446
• LogD (pH = 7.4): 2.7844436
• Log P: 2.784446
• Molar Refractivity: 90.4884 cm^3
• Polarizability: 35.22883 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.735

Product Information

• Purity: 95%