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

• ChemBase ID: 34170
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: C1(=O)CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccc(cc1)C
• Canonical SMILES: O=C1CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H27N3O2/c1-15-2-4-16(5-3-15)17-12-19(24)18(20(25)13-17)14-22-8-11-23-9-6-21-7-10-23/h2-5,14,17,21-22H,6-13H2,1H3/b18-14-
• InChIKey: SZWZTRVBYFUXEB-JXAWBTAJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01948332
• PubChem SID: 160997477
• PubChem CID: 1584861

CALCULATED PROPERTIES

• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.341612
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.164821
• LogD (pH = 7.4): 0.27796015
• Log P: 1.8941662
• Molar Refractivity: 100.1876 cm^3
• Polarizability: 38.669106 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false