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A1JUB

Summary
Name:~{tert}-butyl ~{N}-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
Formula:C23 H35 Cl2 N3 O2
Formal charge:0
Formula weight:456.449 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{tert}-butyl ~{N}-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C23H35Cl2N3O2/c1-23(2,3)30-22(29)26-18-9-7-17(8-10-18)11-12-27-13-15-28(16-14-27)20-6-4-5-19(24)21(20)25/h4-6,17-18H,7-16H2,1-3H3,(H,26,29)/t17-,18-
InChIKeyInChI1.06LDQCWGIXZGDJNL-IYARVYRRSA-N
SMILES_CANONICALCACTVS3.385CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CC1)CCN2CCN(CC2)c3cccc(Cl)c3Cl
SMILESCACTVS3.385CC(C)(C)OC(=O)N[CH]1CC[CH](CC1)CCN2CCN(CC2)c3cccc(Cl)c3Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)(C)OC(=O)NC1CCC(CC1)CCN2CCN(CC2)c3cccc(c3Cl)Cl
SMILESOpenEye OEToolkits2.0.7CC(C)(C)OC(=O)NC1CCC(CC1)CCN2CCN(CC2)c3cccc(c3Cl)Cl

259351

PDB entries from 2026-09-09

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