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

• ChemBase ID: 34171
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: C1(=O)CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)/C(=C/NCCN2CCNCC2)/C(=O)C1
• InChI: InChI=1S/C20H27N3O3/c1-26-17-4-2-15(3-5-17)16-12-19(24)18(20(25)13-16)14-22-8-11-23-9-6-21-7-10-23/h2-5,14,16,21-22H,6-13H2,1H3/b18-14-
• InChIKey: LFRNBYPVEJCRGQ-JXAWBTAJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01955324
• PubChem SID: 160997478
• PubChem CID: 2168828

CALCULATED PROPERTIES

• Acid pKa: 18.37202
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8359137
• LogD (pH = 7.4): -0.3931325
• Log P: 1.2230735
• Molar Refractivity: 101.6096 cm^3
• Polarizability: 39.419674 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false