ELB

4-(4-azanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide

Created:2018-03-26
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count0
Bond Count50
Aromatic Bond Count12
2D diagram of ELB

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Chemical Component Summary

Name4-(4-azanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide
SynonymsTH5675
Systematic Name (OpenEye OEToolkits)4-(4-azanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide
FormulaC19 H20 I N5 O2
Molecular Weight477.299
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385Nc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12
SMILESOpenEye OEToolkits2.0.6c1cc(c2c(c1)N(C(=O)N2)C3CCN(CC3)C(=O)Nc4ccc(cc4)I)N
Canonical SMILESCACTVS3.385 Nc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(c2c(c1)N(C(=O)N2)C3CCN(CC3)C(=O)Nc4ccc(cc4)I)N
InChIInChI1.03 InChI=1S/C19H20IN5O2/c20-12-4-6-13(7-5-12)22-18(26)24-10-8-14(9-11-24)25-16-3-1-2-15(21)17(16)23-19(25)27/h1-7,14H,8-11,21H2,(H,22,26)(H,23,27)
InChIKeyInChI1.03 MCANHWLZFZFTAQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 134828607