[1-amino-2-(4-tert-butylphenoxy)ethylidene]amino 2-chloroacetate

• ChemBase ID: 86459
• Molecular Formular: C14H19ClN2O3
• Molecular Mass: 298.76526
• Monoisotopic Mass: 298.10842016
• SMILES: N(=C(\COc1ccc(cc1)C(C)(C)C)/N)/OC(=O)CCl
• Canonical SMILES: ClCC(=O)O/N=C(/COc1ccc(cc1)C(C)(C)C)\N
• InChI: InChI=1S/C14H19ClN2O3/c1-14(2,3)10-4-6-11(7-5-10)19-9-12(16)17-20-13(18)8-15/h4-7H,8-9H2,1-3H3,(H2,16,17)
• InChIKey: OHCPHSOLBBOKPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-amino-2-(4-tert-butylphenoxy)ethylidene]amino 2-chloroacetate
• IUPAC Traditional name: [1-amino-2-(4-tert-butylphenoxy)ethylidene]amino 2-chloroacetate
• Synonyms: O1-(2-chloroacetyl)-2-[4-(tert-butyl)phenoxy]ethanehydroximamide

Database IDs

• MDL Number: MFCD00177393
• PubChem SID: 162073575
• PubChem CID: 9583040

CALCULATED PROPERTIES

• Acid pKa: 18.61334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7784932
• LogD (pH = 7.4): 2.778554
• Log P: 2.7785547
• Molar Refractivity: 76.9424 cm^3
• Polarizability: 30.15127 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true