2-methyl-N-{3-[methyl(phenyl)amino]propyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 831032
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCCN(c1ccccc1)C)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C21H27N3O/c1-23(19-11-4-3-5-12-19)14-8-13-22-21(25)20-15-17-9-6-7-10-18(17)16-24(20)2/h3-7,9-12,20H,8,13-16H2,1-2H3,(H,22,25)
• InChIKey: AWUVMYKMZDSXNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{3-[methyl(phenyl)amino]propyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-{3-[methyl(phenyl)amino]propyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-methyl-N-{3-[methyl(phenyl)amino]propyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1791728
• LogD (pH = 7.4): 2.8573258
• Log P: 3.0309286
• Molar Refractivity: 103.8421 cm^3
• Polarizability: 39.664436 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.06
• LOG S: -4.27
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6