N'-[3-(dimethylamino)-1-phenylpropyl]-N-(2-ethoxyphenyl)propanediamide

• ChemBase ID: 345966
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(CC(=O)NC(CCN(C)C)c1ccccc1)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NC(c1ccccc1)CCN(C)C
• InChI: InChI=1S/C22H29N3O3/c1-4-28-20-13-9-8-12-19(20)24-22(27)16-21(26)23-18(14-15-25(2)3)17-10-6-5-7-11-17/h5-13,18H,4,14-16H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: BSFXEYYEHFZNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[3-(dimethylamino)-1-phenylpropyl]-N-(2-ethoxyphenyl)propanediamide
• IUPAC Traditional name: N'-[3-(dimethylamino)-1-phenylpropyl]-N-(2-ethoxyphenyl)propanediamide
• Synonyms: N-[3-(dimethylamino)-1-phenylpropyl]-N'-(2-ethoxyphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.160846
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6588517
• LogD (pH = 7.4): 0.89356583
• Log P: 2.5818992
• Molar Refractivity: 112.3631 cm^3
• Polarizability: 42.94413 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -4.27
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 10