N-(5-Chloro-2,4-dimethoxyphenyl)-2-(1H-pyrrol-1-yl)acetamide | C14H15ClN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ILN0
FormulaC14H15ClN2O3
IUPAC InChI Key
MNXYNNMXJSNYJA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15ClN2O3/c1-19-12-8-13(20-2)11(7-10(12)15)16-14(18)9-17-5-3-4-6-17/h3-8H,9H2,1-2H3,(H,16,18)
IUPAC Name
N-(5-chloro-2,4-dimethoxyphenyl)-2-pyrrol-1-ylacetamide
Common NameN-(5-Chloro-2,4-dimethoxyphenyl)-2-(1H-pyrrol-1-yl)acetamide
Canonical SMILES (Daylight)
COc1c(Cl)cc(c(c1)OC)NC(=O)Cn1cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323703
ChemSpider ID2489050
ChEMBL ID 1416462
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 13:44:14 (hh:mm:ss)

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