C56

4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE

Created: 2011-09-22
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count52
Aromatic Bond Count6
2D diagram of C56

Chemical Component Summary

Name4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE
Systematic Name (OpenEye OEToolkits)4-(dimethylamino)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-nitro-benzamide
FormulaC17 H26 N4 O4
Molecular Weight350.413
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01[O-][N+](=O)c1cc(c(OC)cc1N(C)C)C(=O)NCC2N(CC)CCC2
SMILESCACTVS3.385CCN1CCC[CH]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+]([O-])=O
SMILESOpenEye OEToolkits1.9.2CCN1CCCC1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+](=O)[O-]
Canonical SMILESCACTVS3.385 CCN1CCC[C@@H]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits1.9.2 CCN1CCC[C@@H]1CNC(=O)c2cc(c(cc2OC)N(C)C)[N+](=O)[O-]
InChIInChI1.03 InChI=1S/C17H26N4O4/c1-5-20-8-6-7-12(20)11-18-17(22)13-9-15(21(23)24)14(19(2)3)10-16(13)25-4/h9-10,12H,5-8,11H2,1-4H3,(H,18,22)/t12-/m1/s1
InChIKeyInChI1.03 AFNPLUMDSLEAPD-GFCCVEGCSA-N

Related Resource References

Resource NameReference
PubChem 7390465