KLR

(2S)-N-tert-butyl-2-[4-(2-cyanoethyl)anilino]-2-(pyridin-3-yl)acetamide

Created:2023-08-14
Last modified:  2023-11-08

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count1
Bond Count50
Aromatic Bond Count12
2D diagram of KLR

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Chemical Component Summary

Name(2S)-N-tert-butyl-2-[4-(2-cyanoethyl)anilino]-2-(pyridin-3-yl)acetamide
Systematic Name (OpenEye OEToolkits)(2~{S})-~{N}-~{tert}-butyl-2-[[4-(2-cyanoethyl)phenyl]amino]-2-pyridin-3-yl-ethanamide
FormulaC20 H24 N4 O
Molecular Weight336.431
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC(C)(C)NC(=O)C(Nc1ccc(CCC#N)cc1)c1cccnc1
SMILESCACTVS3.385CC(C)(C)NC(=O)[CH](Nc1ccc(CCC#N)cc1)c2cccnc2
SMILESOpenEye OEToolkits2.0.7CC(C)(C)NC(=O)C(c1cccnc1)Nc2ccc(cc2)CCC#N
Canonical SMILESCACTVS3.385 CC(C)(C)NC(=O)[C@@H](Nc1ccc(CCC#N)cc1)c2cccnc2
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)NC(=O)[C@H](c1cccnc1)Nc2ccc(cc2)CCC#N
InChIInChI1.06 InChI=1S/C20H24N4O/c1-20(2,3)24-19(25)18(16-7-5-13-22-14-16)23-17-10-8-15(9-11-17)6-4-12-21/h5,7-11,13-14,18,23H,4,6H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyInChI1.06 OUPPHPJHMDQSCE-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 169408166