[1-amino-2-(4-tert-butylphenyl)ethylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate

• ChemBase ID: 84345
• Molecular Formular: C18H20Cl2N4O2
• Molecular Mass: 395.283
• Monoisotopic Mass: 394.09633126
• SMILES: n1c(cc(cc1Cl)NC(=O)O/N=C(/Cc1ccc(cc1)C(C)(C)C)\N)Cl
• Canonical SMILES: N/C(=N\OC(=O)Nc1cc(Cl)nc(c1)Cl)/Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H20Cl2N4O2/c1-18(2,3)12-6-4-11(5-7-12)8-16(21)24-26-17(25)22-13-9-14(19)23-15(20)10-13/h4-7,9-10H,8H2,1-3H3,(H2,21,24)(H,22,23,25)
• InChIKey: IMRKYRHWYWXKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-amino-2-(4-tert-butylphenyl)ethylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate
• IUPAC Traditional name: [1-amino-2-(4-tert-butylphenyl)ethylidene]amino N-(2,6-dichloropyridin-4-yl)carbamate
• Synonyms: 2-[4-(tert-butyl)phenyl]-N'-({[(2,6-dichloropyridin-4-yl)amino]carbonyl}oxy)ethanimidamide

Database IDs

• MDL Number: MFCD00831576
• PubChem SID: 162071461
• PubChem CID: 9582359

CALCULATED PROPERTIES

• Acid pKa: 11.962612
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.8822646
• LogD (pH = 7.4): 4.896916
• Log P: 4.8971176
• Molar Refractivity: 105.6561 cm^3
• Polarizability: 39.50355 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true