67Z

1-(4-aminobenzyl)-3-{2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea

Created:2013-02-15
Last modified:  2014-02-19

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count1
Bond Count60
Aromatic Bond Count12
2D diagram of 67Z

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Chemical Component Summary

Name1-(4-aminobenzyl)-3-{2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
Systematic Name (OpenEye OEToolkits)1-[(4-aminophenyl)methyl]-3-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]urea
FormulaC22 H28 N4 O4
Molecular Weight412.482
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N2C(c1c(OC)ccc(OC)c1)CCC2)CNC(=O)NCc3ccc(N)cc3
SMILESCACTVS3.370COc1ccc(OC)c(c1)[CH]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3
SMILESOpenEye OEToolkits1.7.6COc1ccc(c(c1)C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)OC
Canonical SMILESCACTVS3.370 COc1ccc(OC)c(c1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3
Canonical SMILESOpenEye OEToolkits1.7.6 COc1ccc(c(c1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)OC
InChIInChI1.03 InChI=1S/C22H28N4O4/c1-29-17-9-10-20(30-2)18(12-17)19-4-3-11-26(19)21(27)14-25-22(28)24-13-15-5-7-16(23)8-6-15/h5-10,12,19H,3-4,11,13-14,23H2,1-2H3,(H2,24,25,28)/t19-/m1/s1
InChIKeyInChI1.03 BLBIXVAZFDEMKW-LJQANCHMSA-N

Related Resource References

Resource NameReference
PubChem 72771086