ethyl N-(4-{[1-(pyridin-2-yl)ethyl]amino}phenyl)carbamate

• ChemBase ID: 273205
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: C(=O)(Nc1ccc(NC(c2ncccc2)C)cc1)OCC
• Canonical SMILES: CCOC(=O)Nc1ccc(cc1)NC(c1ccccn1)C
• InChI: InChI=1S/C16H19N3O2/c1-3-21-16(20)19-14-9-7-13(8-10-14)18-12(2)15-6-4-5-11-17-15/h4-12,18H,3H2,1-2H3,(H,19,20)
• InChIKey: RRYWPWQMHICUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(4-{[1-(pyridin-2-yl)ethyl]amino}phenyl)carbamate
• IUPAC Traditional name: ethyl N-(4-{[1-(pyridin-2-yl)ethyl]amino}phenyl)carbamate
• Synonyms: ethyl N-(4-{[1-(pyridin-2-yl)ethyl]amino}phenyl)carbamate

Database IDs

• MDL Number: MFCD13773669
• PubChem SID: 164329115
• PubChem CID: 43703919

CALCULATED PROPERTIES

• Acid pKa: 13.644143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8042045
• LogD (pH = 7.4): 2.816708
• Log P: 2.8168702
• Molar Refractivity: 83.9144 cm^3
• Polarizability: 31.25236 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.899

Product Information

• Purity: 95%