4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]aniline

• ChemBase ID: 122532
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c1(C(=O)N2CCN(c3ccc(N)cc3)CC2)oc2c(c1)cccc2
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C19H19N3O2/c20-15-5-7-16(8-6-15)21-9-11-22(12-10-21)19(23)18-13-14-3-1-2-4-17(14)24-18/h1-8,13H,9-12,20H2
• InChIKey: JUCKYURFCJJQEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]aniline
• Synonyms: (4-(4-aminophenyl)piperazin-1-yl)(benzofuran-2-yl)methanone

Database IDs

• PubChem SID: 162216885
• PubChem CID: 16394995

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7800583
• LogD (pH = 7.4): 2.2486951
• Log P: 2.2596767
• Molar Refractivity: 94.8974 cm^3
• Polarizability: 36.061993 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true