I13

1-(2-{3-[(1E)-N-(2-aminoethoxy)ethanimidoyl]phenyl}propan-2-yl)-3-(4-chloro-3-nitrophenyl)urea

Created:2014-11-26
Last modified:  2014-12-31

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count55
Aromatic Bond Count12
2D diagram of I13

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Chemical Component Summary

Name1-(2-{3-[(1E)-N-(2-aminoethoxy)ethanimidoyl]phenyl}propan-2-yl)-3-(4-chloro-3-nitrophenyl)urea
Systematic Name (OpenEye OEToolkits)1-[2-[3-[(E)-N-(2-azanylethoxy)-C-methyl-carbonimidoyl]phenyl]propan-2-yl]-3-(4-chloranyl-3-nitro-phenyl)urea
FormulaC20 H24 Cl N5 O4
Molecular Weight433.889
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=[N+]([O-])c1cc(ccc1Cl)NC(=O)NC(c2cccc(\C(=N\OCCN)C)c2)(C)C
SMILESCACTVS3.385CC(=NOCCN)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)[N+]([O-])=O
SMILESOpenEye OEToolkits1.7.6CC(=NOCCN)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)[N+](=O)[O-])Cl
Canonical SMILESCACTVS3.385 CC(=N/OCCN)\c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits1.7.6 C/C(=N\OCCN)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)[N+](=O)[O-])Cl
InChIInChI1.03 InChI=1S/C20H24ClN5O4/c1-13(25-30-10-9-22)14-5-4-6-15(11-14)20(2,3)24-19(27)23-16-7-8-17(21)18(12-16)26(28)29/h4-8,11-12H,9-10,22H2,1-3H3,(H2,23,24,27)/b25-13+
InChIKeyInChI1.03 MAIRRISEQUGPIE-DHRITJCHSA-N

Related Resource References

Resource NameReference
PubChem 71457199
ChEMBL CHEMBL2178623