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

• ChemBase ID: 190273
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: C\1(=C(\NCCc2ccccc2)/CC)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)/C(=C(/NCCc2ccccc2)\CC)/C(=O)CC1(C)C
• InChI: InChI=1S/C21H27NO4/c1-5-15(22-12-11-14-9-7-6-8-10-14)17-16(23)13-21(2,3)18(19(17)24)20(25)26-4/h6-10,18,22H,5,11-13H2,1-4H3/b17-15+
• InChIKey: CZGNOAHDNPWEIB-BMRADRMJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246183
• PubChem CID: 2849912

CALCULATED PROPERTIES

• Acid pKa: 9.32689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7860897
• LogD (pH = 7.4): 3.7811058
• Log P: 3.5528407
• Molar Refractivity: 101.5235 cm^3
• Polarizability: 38.952744 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds