Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

22C

Summary
Name:1-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one
Formula:C15 H18 Cl2 N2 O3
Formal charge:0
Formula weight:345.221 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-{4-[(2,4-dichlorophenoxy)acetyl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits1.7.61-[4-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]piperazin-1-yl]propan-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CCN(C(=O)CC)CC1)COc2ccc(Cl)cc2Cl
InChIInChI1.03InChI=1S/C15H18Cl2N2O3/c1-2-14(20)18-5-7-19(8-6-18)15(21)10-22-13-4-3-11(16)9-12(13)17/h3-4,9H,2,5-8,10H2,1H3
InChIKeyInChI1.03YJBVQFKUOLBFAH-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCC(=O)N1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
SMILESCACTVS3.385CCC(=O)N1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl
SMILES_CANONICALOpenEye OEToolkits1.7.6CCC(=O)N1CCN(CC1)C(=O)COc2ccc(cc2Cl)Cl
SMILESOpenEye OEToolkits1.7.6CCC(=O)N1CCN(CC1)C(=O)COc2ccc(cc2Cl)Cl

221716

PDB entries from 2024-06-26

PDB statisticsPDBj update infoContact PDBjnumon