5-(4-tert-butylphenyl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione

• ChemBase ID: 34173
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: C1(=O)CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: O=C1CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H33N3O2/c1-23(2,3)19-6-4-17(5-7-19)18-14-21(27)20(22(28)15-18)16-25-10-13-26-11-8-24-9-12-26/h4-7,16,18,24-25H,8-15H2,1-3H3/b20-16-
• InChIKey: PHXSAVQZYQMDLF-SILNSSARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(4-tert-butylphenyl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
• Synonyms: 5-(4-tert-Butylphenyl)-2-[(2-piperazin-1-ylethylamino)methylidene]cyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD03033629
• PubChem SID: 160997480
• PubChem CID: 2917168

CALCULATED PROPERTIES

• Acid pKa: 18.311453
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.13318612
• LogD (pH = 7.4): 1.309595
• Log P: 2.925801
• Molar Refractivity: 113.8123 cm^3
• Polarizability: 44.197353 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false