N'-[2-(dimethylamino)ethyl]-N-(2-methylphenyl)-N'-[(2-methylphenyl)methyl]propanediamide

• ChemBase ID: 685313
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(CC(=O)Nc1c(C)cccc1)N(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CC(=O)Nc1ccccc1C)Cc1ccccc1C)C
• InChI: InChI=1S/C22H29N3O2/c1-17-9-5-7-11-19(17)16-25(14-13-24(3)4)22(27)15-21(26)23-20-12-8-6-10-18(20)2/h5-12H,13-16H2,1-4H3,(H,23,26)
• InChIKey: OPVQSBOUMANDOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[2-(dimethylamino)ethyl]-N-(2-methylphenyl)-N'-[(2-methylphenyl)methyl]propanediamide
• IUPAC Traditional name: N'-[2-(dimethylamino)ethyl]-N-(2-methylphenyl)-N'-[(2-methylphenyl)methyl]propanediamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-(2-methylbenzyl)-N'-(2-methylphenyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.123405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6593029
• LogD (pH = 7.4): 2.4146945
• Log P: 3.5135546
• Molar Refractivity: 111.5948 cm^3
• Polarizability: 42.12164 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -4.75
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8