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

• ChemBase ID: 190433
• Molecular Formular: C21H29NO4
• Molecular Mass: 359.45926
• Monoisotopic Mass: 359.20965841
• SMILES: C1(=C(NCCc2cc(c(cc2)OC)OC)CC)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: CCC(=C1C(=O)CC(CC1=O)(C)C)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H29NO4/c1-6-15(20-16(23)12-21(2,3)13-17(20)24)22-10-9-14-7-8-18(25-4)19(11-14)26-5/h7-8,11,22H,6,9-10,12-13H2,1-5H3
• InChIKey: ZMMIDWHCRAWIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246343
• PubChem CID: 596488

CALCULATED PROPERTIES

• Acid pKa: 19.201033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3569002
• LogD (pH = 7.4): 3.356925
• Log P: 3.3569252
• Molar Refractivity: 103.3891 cm^3
• Polarizability: 39.53854 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds