N-(4-methylphenyl)-2-[(1E)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide hydrochloride

• ChemBase ID: 183899
• Molecular Formular: C21H25ClN2O
• Molecular Mass: 356.889
• Monoisotopic Mass: 356.16554111
• SMILES: C\1(=C\C(=O)Nc2ccc(cc2)C)/N(C(Cc2c1cccc2)(C)C)C.Cl
• Canonical SMILES: O=C(/C=C/1\c2ccccc2CC(N1C)(C)C)Nc1ccc(cc1)C.Cl
• InChI: InChI=1S/C21H24N2O.ClH/c1-15-9-11-17(12-10-15)22-20(24)13-19-18-8-6-5-7-16(18)14-21(2,3)23(19)4;/h5-13H,14H2,1-4H3,(H,22,24);1H/b19-13+
• InChIKey: KUXMLELCWFVQIA-XTWSRORZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239809
• PubChem CID: 52993337

CALCULATED PROPERTIES

• Acid pKa: 14.692414
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2883112
• LogD (pH = 7.4): 4.2036448
• Log P: 4.2457504
• Molar Refractivity: 102.3641 cm^3
• Polarizability: 37.804817 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds