R23

METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-PHENYL)-CYCLOHEXYL]-CARBAMINIC ACID-(4-CHLOROPHENYL)-ESTER

Created:2002-10-27
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count0
Bond Count67
Aromatic Bond Count12
2D diagram of R23

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Toggle HydrogenToggle Labels

Chemical Component Summary

NameMETHYL-[4-(4-PIPERIDINE-1-YLMETHYL-PHENYL)-CYCLOHEXYL]-CARBAMINIC ACID-(4-CHLOROPHENYL)-ESTER
Systematic Name (OpenEye OEToolkits)(4-chlorophenyl) N-methyl-N-[4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl]carbamate
FormulaC26 H33 Cl N2 O2
Molecular Weight441.005
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc4ccc(OC(=O)N(C)C3CCC(c1ccc(cc1)CN2CCCCC2)CC3)cc4
SMILESCACTVS3.341CN([CH]1CC[CH](CC1)c2ccc(CN3CCCCC3)cc2)C(=O)Oc4ccc(Cl)cc4
SMILESOpenEye OEToolkits1.5.0CN(C1CCC(CC1)c2ccc(cc2)CN3CCCCC3)C(=O)Oc4ccc(cc4)Cl
Canonical SMILESCACTVS3.341 CN([C@H]1CC[C@@H](CC1)c2ccc(CN3CCCCC3)cc2)C(=O)Oc4ccc(Cl)cc4
Canonical SMILESOpenEye OEToolkits1.5.0 CN(C1CCC(CC1)c2ccc(cc2)CN3CCCCC3)C(=O)Oc4ccc(cc4)Cl
InChIInChI1.03 InChI=1S/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/t22-,24-
InChIKeyInChI1.03 AMKFOVYTEUFMCU-HCGLCNNCSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB03748 
NameMethyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester
Groups experimental
SynonymsMethyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Squalene--hopene cyclaseMAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLC...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682