tert-butyl N-{[(E)-N'-hydroxycarbamimidoyl](4-methoxyphenyl)methyl}carbamate

• ChemBase ID: 262001
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: C(=O)(NC(/C(=N\O)/N)c1ccc(cc1)OC)OC(C)(C)C
• Canonical SMILES: O/N=C(\C(c1ccc(cc1)OC)NC(=O)OC(C)(C)C)/N
• InChI: InChI=1S/C14H21N3O4/c1-14(2,3)21-13(18)16-11(12(15)17-19)9-5-7-10(20-4)8-6-9/h5-8,11,19H,1-4H3,(H2,15,17)(H,16,18)
• InChIKey: WIJXSHGHHMOHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[(E)-N'-hydroxycarbamimidoyl](4-methoxyphenyl)methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[(E)-N'-hydroxycarbamimidoyl](4-methoxyphenyl)methyl}carbamate
• Synonyms: tert-butyl N-[(N'-hydroxycarbamimidoyl)(4-methoxyphenyl)methyl]carbamate

Database IDs

• MDL Number: MFCD12913048
• PubChem SID: 164317911
• PubChem CID: 45791953

CALCULATED PROPERTIES

• Acid pKa: 9.725314
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3765706
• LogD (pH = 7.4): 1.3808899
• Log P: 1.3830838
• Molar Refractivity: 77.4635 cm^3
• Polarizability: 30.23267 Å^3
• Polar Surface Area: 106.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.969

Product Information

• Purity: 95%