methyl (5Z)-2,2-dimethyl-4,6-dioxo-5-{1-[(2-phenylethyl)amino]butylidene}cyclohexane-1-carboxylate

• ChemBase ID: 189097
• Molecular Formular: C22H29NO4
• Molecular Mass: 371.46996
• Monoisotopic Mass: 371.20965841
• SMILES: C\1(=C(/NCCc2ccccc2)\CCC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: CCC/C(=C/1\C(=O)CC(C(C1=O)C(=O)OC)(C)C)/NCCc1ccccc1
• InChI: InChI=1S/C22H29NO4/c1-5-9-16(23-13-12-15-10-7-6-8-11-15)18-17(24)14-22(2,3)19(20(18)25)21(26)27-4/h6-8,10-11,19,23H,5,9,12-14H2,1-4H3/b18-16-
• InChIKey: ZHXAREUKELDLIZ-VLGSPTGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5Z)-2,2-dimethyl-4,6-dioxo-5-{1-[(2-phenylethyl)amino]butylidene}cyclohexane-1-carboxylate
• IUPAC Traditional name: methyl (5Z)-2,2-dimethyl-4,6-dioxo-5-{1-[(2-phenylethyl)amino]butylidene}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164245007
• PubChem CID: 16397250

CALCULATED PROPERTIES

• Acid pKa: 9.326772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2306576
• LogD (pH = 7.4): 4.225673
• Log P: 3.9974096
• Molar Refractivity: 106.1245 cm^3
• Polarizability: 40.792835 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds