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

• ChemBase ID: 181635
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: N1(C(CC(=O)Nc2c(C)cccc2)c2c(CC1(C)C)cccc2)C
• Canonical SMILES: O=C(CC1c2ccccc2CC(N1C)(C)C)Nc1ccccc1C
• InChI: InChI=1S/C21H26N2O/c1-15-9-5-8-12-18(15)22-20(24)13-19-17-11-7-6-10-16(17)14-21(2,3)23(19)4/h5-12,19H,13-14H2,1-4H3,(H,22,24)
• InChIKey: UKYROQSLELFTPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237545
• PubChem CID: 2861028

CALCULATED PROPERTIES

• Acid pKa: 14.269545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9289678
• LogD (pH = 7.4): 3.6904438
• Log P: 4.3741693
• Molar Refractivity: 100.74 cm^3
• Polarizability: 38.370075 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds