N-[(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-(4-methoxyphenyl)ethyl]cyclopentanamine

• ChemBase ID: 54037
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C1(CCCC1)N/C(=N/NC(=O)OC(C)(C)C)/Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C/C(=N\NC(=O)OC(C)(C)C)/NC1CCCC1
• InChI: InChI=1S/C19H29N3O3/c1-19(2,3)25-18(23)22-21-17(20-15-7-5-6-8-15)13-14-9-11-16(24-4)12-10-14/h9-12,15H,5-8,13H2,1-4H3,(H,20,21)(H,22,23)
• InChIKey: MMJNLKANWILPRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-(4-methoxyphenyl)ethyl]cyclopentanamine
• IUPAC Traditional name: N-[(1E)-1-{[(tert-butoxycarbonyl)amino]imino}-2-(4-methoxyphenyl)ethyl]cyclopentanamine
• Synonyms: N'-[1-Cyclopentylamino-2-(4-methoxyphenyl)ethylide ne]hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568254
• PubChem SID: 162058800
• PubChem CID: 56832327

CALCULATED PROPERTIES

• Acid pKa: 8.960111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4264793
• LogD (pH = 7.4): 3.4217064
• Log P: 3.432321
• Molar Refractivity: 97.3131 cm^3
• Polarizability: 37.981045 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%