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

• ChemBase ID: 189966
• Molecular Formular: C22H31NO4
• Molecular Mass: 373.48584
• Monoisotopic Mass: 373.22530848
• SMILES: C1(=C(NCCc2cc(c(cc2)OC)OC)CCC)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: CCCC(=C1C(=O)CC(CC1=O)(C)C)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H31NO4/c1-6-7-16(21-17(24)13-22(2,3)14-18(21)25)23-11-10-15-8-9-19(26-4)20(12-15)27-5/h8-9,12,23H,6-7,10-11,13-14H2,1-5H3
• InChIKey: BCLMCPBVRSZFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245876
• PubChem CID: 1369136

CALCULATED PROPERTIES

• Acid pKa: 19.200577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8014674
• LogD (pH = 7.4): 3.8014936
• Log P: 3.8014941
• Molar Refractivity: 107.9901 cm^3
• Polarizability: 41.379097 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds