N-[4-(butan-2-yl)phenyl]-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase ID: 214093
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)CC(=O)Nc1ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)NC(=O)CN1CCc2c(C1)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C23H30N2O3/c1-5-16(2)17-6-8-20(9-7-17)24-23(26)15-25-11-10-18-12-21(27-3)22(28-4)13-19(18)14-25/h6-9,12-13,16H,5,10-11,14-15H2,1-4H3,(H,24,26)
• InChIKey: NCXKBDZKJLMZOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(butan-2-yl)phenyl]-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC Traditional name: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(sec-butyl)phenyl]acetamide

Database IDs

• PubChem SID: 164270003
• PubChem CID: 4869433

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4689748
• LogD (pH = 7.4): 4.2149296
• Log P: 4.2410517
• Molar Refractivity: 113.9904 cm^3
• Polarizability: 43.368626 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.74201

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds