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

• ChemBase ID: 34175
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: C1(=O)CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1CC(=O)/C(=C/NCCN2CCNCC2)/C(=O)C1
• InChI: InChI=1S/C21H29N3O4/c1-27-20-4-3-15(13-21(20)28-2)16-11-18(25)17(19(26)12-16)14-23-7-10-24-8-5-22-6-9-24/h3-4,13-14,16,22-23H,5-12H2,1-2H3/b17-14-
• InChIKey: HCVWQGSVMAEZOV-VKAVYKQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01958698
• PubChem SID: 160997482
• PubChem CID: 1910104

CALCULATED PROPERTIES

• Acid pKa: 18.359287
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9935849
• LogD (pH = 7.4): -0.5508038
• Log P: 1.0654023
• Molar Refractivity: 108.0728 cm^3
• Polarizability: 41.94467 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false