1-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-3-(propan-2-yl)imidazolidin-2-one

• ChemBase ID: 798409
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N1(C(=O)N(CC1)C(C)C)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N1CCN(C1=O)C(C)C
• InChI: InChI=1S/C23H30N4O2/c1-18(2)26-16-17-27(23(26)28)21-6-4-19(5-7-21)24-12-14-25(15-13-24)20-8-10-22(29-3)11-9-20/h4-11,18H,12-17H2,1-3H3
• InChIKey: KMIIRMKLQKPOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-3-(propan-2-yl)imidazolidin-2-one
• IUPAC Traditional name: 1-isopropyl-3-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}imidazolidin-2-one
• Synonyms: 1-(4-(4-(4-methoxyphenyl)-1-piperazinyl)phenyl)-3-(1-methylethyl)-2-imidazolidinone

Database IDs

• CAS Number: 95182-50-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4667602
• LogD (pH = 7.4): 3.479139
• Log P: 3.4792993
• Molar Refractivity: 117.1458 cm^3
• Polarizability: 44.00546 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%