1-[(4-methoxyphenyl)amino]cyclopentane-1-carboxamide

• ChemBase ID: 272614
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C1(C(=O)N)(Nc2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C13H18N2O2/c1-17-11-6-4-10(5-7-11)15-13(12(14)16)8-2-3-9-13/h4-7,15H,2-3,8-9H2,1H3,(H2,14,16)
• InChIKey: DHOZLSFGLUUWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)amino]cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-[(4-methoxyphenyl)amino]cyclopentane-1-carboxamide
• Synonyms: 1-[(4-methoxyphenyl)amino]cyclopentane-1-carboxamide

Database IDs

• MDL Number: MFCD12897759
• PubChem SID: 164328524
• PubChem CID: 13709117

CALCULATED PROPERTIES

• Acid pKa: 16.005564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5386399
• LogD (pH = 7.4): 1.5421969
• Log P: 1.5422424
• Molar Refractivity: 67.0748 cm^3
• Polarizability: 25.514496 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.745

Product Information

• Purity: 95%