4-{[(3-chloro-5-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)(4-chlorophenyl)methyl]amino}butanamide

• ChemBase ID: 129940
• Molecular Formular: C18H18Cl2N2O2
• Molecular Mass: 365.25372
• Monoisotopic Mass: 364.07453319
• SMILES: O=C1C(=CC(=C/C/1=C(/NCCCC(=O)N)\c1ccc(Cl)cc1)Cl)C
• Canonical SMILES: NC(=O)CCCN/C(=C\1/C=C(Cl)C=C(C1=O)C)/c1ccc(cc1)Cl
• InChI: InChI=1S/C18H18Cl2N2O2/c1-11-9-14(20)10-15(18(11)24)17(22-8-2-3-16(21)23)12-4-6-13(19)7-5-12/h4-7,9-10,22H,2-3,8H2,1H3,(H2,21,23)
• InChIKey: SOKTYCGXWGIOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-chloro-5-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)(4-chlorophenyl)methyl]amino}butanamide
• IUPAC Traditional name: 4-{[(3-chloro-5-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)(4-chlorophenyl)methyl]amino}butanamide
• Synonyms: Tolgabide

Database IDs

• CAS Number: 86914-11-6
• PubChem SID: 162224226
• PubChem CID: 5748792
• Chemspider ID: 4678139
• KEGG ID: D06181
• Unique Ingredient Identifier: 0L55QF645F
• Wikipedia Title: Tolgabide

CALCULATED PROPERTIES

• Acid pKa: 15.1407385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6240232
• LogD (pH = 7.4): 2.6530848
• Log P: 2.6534681
• Molar Refractivity: 100.1674 cm^3
• Polarizability: 37.17567 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Uncontrolled