2-(3-ethyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene)-N-methylacetamide

• ChemBase ID: 192528
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: C1(=CC(=O)NC)NC(Cc2c1cccc2)(CC)C
• Canonical SMILES: CNC(=O)C=C1NC(C)(CC)Cc2c1cccc2
• InChI: InChI=1S/C15H20N2O/c1-4-15(2)10-11-7-5-6-8-12(11)13(17-15)9-14(18)16-3/h5-9,17H,4,10H2,1-3H3,(H,16,18)
• InChIKey: CFXIRKHVEORDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene)-N-methylacetamide
• IUPAC Traditional name: 2-(3-ethyl-3-methyl-2,4-dihydroisoquinolin-1-ylidene)-N-methylacetamide

Database IDs

• PubChem SID: 164248438
• PubChem CID: 3702385

CALCULATED PROPERTIES

• Acid pKa: 16.150526
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7799093
• LogD (pH = 7.4): 1.8532155
• Log P: 1.8542349
• Molar Refractivity: 74.9938 cm^3
• Polarizability: 28.27321 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E, Cis/Trans
• Classification: Derivatives & analogs of Natural Compounds