N-[(3,4-dimethoxyphenyl)methyl]-2-[(1Z)-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide

• ChemBase ID: 209004
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C\1(=C/C(=O)NCc2cc(c(cc2)OC)OC)/NC(Cc2c1cccc2)(C)C
• Canonical SMILES: COc1cc(CNC(=O)/C=C/2\NC(C)(C)Cc3c2cccc3)ccc1OC
• InChI: InChI=1S/C22H26N2O3/c1-22(2)13-16-7-5-6-8-17(16)18(24-22)12-21(25)23-14-15-9-10-19(26-3)20(11-15)27-4/h5-12,24H,13-14H2,1-4H3,(H,23,25)/b18-12-
• InChIKey: WKIDVLGUJVDFJE-PDGQHHTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-2-[(1Z)-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-2-[(1Z)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]acetamide

Database IDs

• PubChem SID: 164264914
• PubChem CID: 5582559

CALCULATED PROPERTIES

• Acid pKa: 15.39791
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6906884
• LogD (pH = 7.4): 2.7401743
• Log P: 2.740843
• Molar Refractivity: 108.0088 cm^3
• Polarizability: 41.053192 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds