3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]aniline

• ChemBase ID: 120585
• Molecular Formular: C20H24ClN3O2
• Molecular Mass: 373.87646
• Monoisotopic Mass: 373.1557047
• SMILES: C(=O)(N1CCN(c2c(cc(cc2)N)Cl)CC1)c1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(cc1Cl)N
• InChI: InChI=1S/C20H24ClN3O2/c1-2-13-26-17-6-3-15(4-7-17)20(25)24-11-9-23(10-12-24)19-8-5-16(22)14-18(19)21/h3-8,14H,2,9-13,22H2,1H3
• InChIKey: INEAYOGQURMTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]aniline
• Synonyms: (4-(4-amino-2-chlorophenyl)piperazin-1-yl)(4-propoxyphenyl)methanone

Database IDs

• PubChem SID: 162214938
• PubChem CID: 2001334

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.38188
• LogD (pH = 7.4): 3.5044432
• Log P: 3.5062559
• Molar Refractivity: 106.7194 cm^3
• Polarizability: 39.745365 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true