N-(4-methoxyphenyl)-2-[(1Z)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide

• ChemBase ID: 181251
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: C\1(=C/C(=O)Nc2ccc(cc2)OC)/N(C(Cc2c1cccc2)(C)C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)/C=C\1/c2ccccc2CC(N1C)(C)C
• InChI: InChI=1S/C21H24N2O2/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/h5-13H,14H2,1-4H3,(H,22,24)/b19-13-
• InChIKey: XVKCMWWWFRTVLV-UYRXBGFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-2-[(1Z)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-2-[(1Z)-2,3,3-trimethyl-4H-isoquinolin-1-ylidene]acetamide

Database IDs

• PubChem SID: 164237161
• PubChem CID: 1755748

CALCULATED PROPERTIES

• Acid pKa: 14.968704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.619707
• LogD (pH = 7.4): 3.5328107
• Log P: 3.5746577
• Molar Refractivity: 103.7861 cm^3
• Polarizability: 38.5345 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (8:3)
• Classification: Derivatives & analogs of Natural Compounds