XRU

(3S)-N-(4-chloro-3-{[2-(diethylamino)ethyl]carbamoyl}phenyl)-3-(diethylamino)pyrrolidine-1-carboxamide

Created: 2023-11-09
Last modified:  2023-11-22

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count1
Bond Count67
Aromatic Bond Count6
2D diagram of XRU
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Chemical Component Summary

Name(3S)-N-(4-chloro-3-{[2-(diethylamino)ethyl]carbamoyl}phenyl)-3-(diethylamino)pyrrolidine-1-carboxamide
Systematic Name (OpenEye OEToolkits)(3~{S})-~{N}-[4-chloranyl-3-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-(diethylamino)pyrrolidine-1-carboxamide
FormulaC22 H36 Cl N5 O2
Molecular Weight438.007
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(Nc1cc(C(=O)NCCN(CC)CC)c(Cl)cc1)N1CCC(C1)N(CC)CC
SMILESCACTVS3.385CCN(CC)CCNC(=O)c1cc(NC(=O)N2CC[CH](C2)N(CC)CC)ccc1Cl
SMILESOpenEye OEToolkits2.0.7CCN(CC)CCNC(=O)c1cc(ccc1Cl)NC(=O)N2CCC(C2)N(CC)CC
Canonical SMILESCACTVS3.385 CCN(CC)CCNC(=O)c1cc(NC(=O)N2CC[C@@H](C2)N(CC)CC)ccc1Cl
Canonical SMILESOpenEye OEToolkits2.0.7 CCN(CC)CCNC(=O)c1cc(ccc1Cl)NC(=O)N2CC[C@@H](C2)N(CC)CC
InChIInChI1.06 InChI=1S/C22H36ClN5O2/c1-5-26(6-2)14-12-24-21(29)19-15-17(9-10-20(19)23)25-22(30)28-13-11-18(16-28)27(7-3)8-4/h9-10,15,18H,5-8,11-14,16H2,1-4H3,(H,24,29)(H,25,30)/t18-/m0/s1
InChIKeyInChI1.06 HXBOSXZAYFFVMO-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 169410460