4-(4-cyclohexylpiperazine-1-carbonyl)aniline

• ChemBase ID: 41745
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: C(=O)(N1CCN(CC1)C1CCCCC1)c1ccc(N)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C17H25N3O/c18-15-8-6-14(7-9-15)17(21)20-12-10-19(11-13-20)16-4-2-1-3-5-16/h6-9,16H,1-5,10-13,18H2
• InChIKey: ISEWARYCFRTPRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclohexylpiperazine-1-carbonyl)aniline
• IUPAC Traditional name: 4-(4-cyclohexylpiperazine-1-carbonyl)aniline
• Synonyms: (4-Aminophenyl)(4-cyclohexylpiperazino)methanone; 4-[(4-Cyclohexylpiperazin-1-yl)carbonyl]aniline; (4-Aminophenyl)(4-cyclohexylpiperazino)methanone

Database IDs

• MDL Number: MFCD06659556
• PubChem SID: 162046508
• PubChem CID: 2764092

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48577255
• LogD (pH = 7.4): 1.2891196
• Log P: 2.0887024
• Molar Refractivity: 86.6945 cm^3
• Polarizability: 32.78491 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 °C; 134°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%