2-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methylidene)-5,5-dimethylcyclohexane-1,3-dione

• ChemBase ID: 183316
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: C1(=CNCCc2cc(c(cc2)OC)OC)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: COc1cc(CCNC=C2C(=O)CC(CC2=O)(C)C)ccc1OC
• InChI: InChI=1S/C19H25NO4/c1-19(2)10-15(21)14(16(22)11-19)12-20-8-7-13-5-6-17(23-3)18(9-13)24-4/h5-6,9,12,20H,7-8,10-11H2,1-4H3
• InChIKey: ADMMTEXAAXNDOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methylidene)-5,5-dimethylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methylidene)-5,5-dimethylcyclohexane-1,3-dione

Database IDs

• PubChem SID: 164239226
• PubChem CID: 1761181

CALCULATED PROPERTIES

• Acid pKa: 19.287388
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7620535
• LogD (pH = 7.4): 2.7620635
• Log P: 2.7620635
• Molar Refractivity: 93.046 cm^3
• Polarizability: 35.859173 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds