(4Z)-4-(1-benzofuran-3-ylmethylidene)-1-methyl-2-(piperidin-1-yl)-4,5-dihydro-1H-imidazol-5-one

• ChemBase ID: 71146
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: C1(=N/C(=C\c2c3c(oc2)cccc3)/C(=O)N1C)N1CCCCC1
• Canonical SMILES: O=C1/C(=C/c2coc3c2cccc3)/N=C(N1C)N1CCCCC1
• InChI: InChI=1S/C18H19N3O2/c1-20-17(22)15(19-18(20)21-9-5-2-6-10-21)11-13-12-23-16-8-4-3-7-14(13)16/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3/b15-11-
• InChIKey: RUFCZVFJNZNZPV-PTNGSMBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-(1-benzofuran-3-ylmethylidene)-1-methyl-2-(piperidin-1-yl)-4,5-dihydro-1H-imidazol-5-one
• IUPAC Traditional name: (5Z)-5-(1-benzofuran-3-ylmethylidene)-3-methyl-2-(piperidin-1-yl)imidazol-4-one
• Synonyms: 5-Benzofuran-3-ylmethylene-3-methyl-2-piperidin-1-yl-3,5-dihydro-imidazol-4-one

Database IDs

• PubChem SID: 162103541
• PubChem CID: 71299845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5196044
• LogD (pH = 7.4): 2.520076
• Log P: 2.520082
• Molar Refractivity: 89.8558 cm^3
• Polarizability: 34.565895 Å^3
• Polar Surface Area: 49.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false