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

• ChemBase ID: 34174
• Molecular Formular: C19H24ClN3O2
• Molecular Mass: 361.86576
• Monoisotopic Mass: 361.1557047
• SMILES: C1(=O)CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN3O2/c20-16-3-1-14(2-4-16)15-11-18(24)17(19(25)12-15)13-22-7-10-23-8-5-21-6-9-23/h1-4,13,15,21-22H,5-12H2/b17-13-
• InChIKey: UAALXVYGZKNODD-LGMDPLHJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01957386
• PubChem SID: 160997481
• PubChem CID: 1624026

CALCULATED PROPERTIES

• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.184546
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0741978
• LogD (pH = 7.4): 0.36858344
• Log P: 1.9847895
• Molar Refractivity: 99.9512 cm^3
• Polarizability: 38.767914 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false