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

• ChemBase ID: 34176
• Molecular Formular: C19H23Cl2N3O2
• Molecular Mass: 396.31082
• Monoisotopic Mass: 395.11673235
• SMILES: C1(=O)CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C1CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H23Cl2N3O2/c20-16-2-1-13(9-17(16)21)14-10-18(25)15(19(26)11-14)12-23-5-8-24-6-3-22-4-7-24/h1-2,9,12,14,22-23H,3-8,10-11H2/b15-12-
• InChIKey: NSKLGDSSSZTONS-QINSGFPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dichlorophenyl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
• IUPAC Traditional name: 5-(3,4-dichlorophenyl)-2-({[2-(piperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
• Synonyms: 5-(3,4-Dichlorophenyl)-2-{[(2-piperazin-1-ylethyl) amino]methylene}cyclohexane-1,3-dione

Database IDs

• MDL Number: MFCD03033705
• PubChem SID: 160997483
• PubChem CID: 2172176

CALCULATED PROPERTIES

• Acid pKa: 18.091871
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.47015303
• LogD (pH = 7.4): 0.9726281
• Log P: 2.588834
• Molar Refractivity: 104.756 cm^3
• Polarizability: 40.689903 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false