3-[(2-methoxyphenyl)amino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one

• ChemBase ID: 185353
• Molecular Formular: C20H29NO2
• Molecular Mass: 315.44976
• Monoisotopic Mass: 315.21982917
• SMILES: C(=O)(C1C(CC=CC1C)(C)C)CC(Nc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1NC(CC(=O)C1C(C)C=CCC1(C)C)C
• InChI: InChI=1S/C20H29NO2/c1-14-9-8-12-20(3,4)19(14)17(22)13-15(2)21-16-10-6-7-11-18(16)23-5/h6-11,14-15,19,21H,12-13H2,1-5H3
• InChIKey: NWPFUGLRWBMGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyphenyl)amino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one
• IUPAC Traditional name: 3-[(2-methoxyphenyl)amino]-1-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-1-one

Database IDs

• PubChem SID: 164241263
• PubChem CID: 3814329

CALCULATED PROPERTIES

• Acid pKa: 19.028446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2238097
• LogD (pH = 7.4): 4.372938
• Log P: 4.375215
• Molar Refractivity: 97.36 cm^3
• Polarizability: 37.04422 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds