O7P

?

Summary

Name:2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile
Formula:C21 H21 N3 O3
Formal charge:0
Molecular weight:363.41 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile
OpenEye OEToolkits2.0.72-methyl-4-[4-[2-(4-methyl-3-oxidanylidene-piperazin-1-yl)-2-oxidanylidene-ethyl]phenoxy]benzenecarbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc1c(C#N)ccc(c1)Oc3ccc(CC(N2CC(N(C)CC2)=O)=O)cc3
InChIInChI1.03InChI=1S/C21H21N3O3/c1-15-11-19(8-5-17(15)13-22)27-18-6-3-16(4-7-18)12-20(25)24-10-9-23(2)21(26)14-24/h3-8,11H,9-10,12,14H2,1-2H3
InChIKeyInChI1.03WFOOODRZHBDNTB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1=O)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2
SMILESCACTVS3.385CN1CCN(CC1=O)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=O)C3)C
SMILESOpenEye OEToolkits2.0.7Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCN(C(=O)C3)C