C19H20Cl2N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ODTC
FormulaC19H20Cl2N2O3
IUPAC InChI Key
NNYIRRPJSCIWFL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20Cl2N2O3/c1-25-16-5-3-15(4-6-16)22-8-10-23(11-9-22)19(24)13-26-18-7-2-14(20)12-17(18)21/h2-7,12H,8-11,13H2,1H3
IUPAC Name
2-(2,4-dichlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)N1CCN(CC1)C(=O)COc1ccc(cc1Cl)Cl
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937092
ChEMBL ID 1550041
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:12:02 (hh:mm:ss)

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