3-(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 223872
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c12C(N(CCC(=O)N)CCc1cc(c(c2)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1ccccc1)CCC(=O)N
• InChI: InChI=1S/C20H24N2O3/c1-24-17-12-15-8-10-22(11-9-19(21)23)20(14-6-4-3-5-7-14)16(15)13-18(17)25-2/h3-7,12-13,20H,8-11H2,1-2H3,(H2,21,23)
• InChIKey: YMVNEOZGJQBOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: 3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)propanamide

Database IDs

• PubChem SID: 164279782
• PubChem CID: 16644596

CALCULATED PROPERTIES

• Acid pKa: 15.897626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6171091
• LogD (pH = 7.4): 2.1140301
• Log P: 2.3314822
• Molar Refractivity: 97.7257 cm^3
• Polarizability: 37.926735 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds