N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide

• ChemBase ID: 6354
• Molecular Formular: C12H15N5O4
• Molecular Mass: 293.2786
• Monoisotopic Mass: 293.11240399
• SMILES: c1(c2c(non2)c(N(CCN(C(=O)C)C)C)cc1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)N(CCN(c1ccc(c2c1non2)[N+](=O)[O-])C)C
• InChI: InChI=1S/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3
• InChIKey: YSVJZZZGPPWEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide
• IUPAC Traditional name: N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide
• Synonyms: N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE

Database IDs

• PubChem SID: 162103389
• PubChem CID: 6857727

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6168352
• LogD (pH = 7.4): 0.6168354
• Log P: 0.6168354
• Molar Refractivity: 76.1784 cm^3
• Polarizability: 28.334475 Å^3
• Polar Surface Area: 108.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.46
• LOG S: -2.77
• Solubility (Water): 5.03e-01 g/l

DETAILS

DrugBank - DB08751

Drug information: experimental