4-({[2-(dimethylamino)-1-phenylethyl](methyl)carbamoyl}amino)-N,N,3-trimethylbenzamide

• ChemBase ID: 486183
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C(=O)(N(C(CN(C)C)c1ccccc1)C)Nc1c(cc(C(=O)N(C)C)cc1)C
• Canonical SMILES: CN(CC(N(C(=O)Nc1ccc(cc1C)C(=O)N(C)C)C)c1ccccc1)C
• InChI: InChI=1S/C22H30N4O2/c1-16-14-18(21(27)25(4)5)12-13-19(16)23-22(28)26(6)20(15-24(2)3)17-10-8-7-9-11-17/h7-14,20H,15H2,1-6H3,(H,23,28)
• InChIKey: CPMJFKWRHPPPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-(dimethylamino)-1-phenylethyl](methyl)carbamoyl}amino)-N,N,3-trimethylbenzamide
• IUPAC Traditional name: 4-({[2-(dimethylamino)-1-phenylethyl](methyl)carbamoyl}amino)-N,N,3-trimethylbenzamide
• Synonyms: 4-({[[2-(dimethylamino)-1-phenylethyl](methyl)amino]carbonyl}amino)-N,N,3-trimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3677201
• LogD (pH = 7.4): 2.1403003
• Log P: 2.9390614
• Molar Refractivity: 115.606 cm^3
• Polarizability: 43.106213 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -3.66
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6