C18H19ClN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2N3U
FormulaC18H19ClN2O3
IUPAC InChI Key
IIZQMTOOTFUYFL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19ClN2O3/c1-2-24-16-6-4-3-5-15(16)21-17(22)11-12-20-18(23)13-7-9-14(19)10-8-13/h3-10H,2,11-12H2,1H3,(H,20,23)(H,21,22)
IUPAC Name
4-chloro-N-[3-[(2-ethoxyphenyl)amino]-3-oxopropyl]benzamide
Common Name
Canonical SMILES (Daylight)
CCOc1ccccc1NC(=O)CCNC(=O)c1ccc(cc1)Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734364
ChEMBL ID 1703871
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:48:26 (hh:mm:ss)

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