N-(4-methoxyphenyl)-2-(2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide

• ChemBase ID: 192789
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(CC(=O)Nc2ccc(cc2)OC)c2c(CC1(C)C)cccc2)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC1c2ccccc2CC(N1C)(C)C
• InChI: InChI=1S/C21H26N2O2/c1-21(2)14-15-7-5-6-8-18(15)19(23(21)3)13-20(24)22-16-9-11-17(25-4)12-10-16/h5-12,19H,13-14H2,1-4H3,(H,22,24)
• InChIKey: OTNUDQOBBSOGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-2-(2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-2-(2,3,3-trimethyl-1,4-dihydroisoquinolin-1-yl)acetamide

Database IDs

• PubChem SID: 164248699
• PubChem CID: 3815685

CALCULATED PROPERTIES

• Acid pKa: 14.6855755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2597811
• LogD (pH = 7.4): 3.02101
• Log P: 3.7030766
• Molar Refractivity: 102.162 cm^3
• Polarizability: 39.097103 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds