N-Butyl-4-chloro-N-ethylbenzamide | C13H18ClNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9VDQ
FormulaC13H18ClNO
IUPAC InChI Key
CKVXMCCRBQYGDV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H18ClNO/c1-3-5-10-15(4-2)13(16)11-6-8-12(14)9-7-11/h6-9H,3-5,10H2,1-2H3
IUPAC Name
N-butyl-4-chloro-N-ethylbenzamide
Common NameN-Butyl-4-chloro-N-ethylbenzamide
Canonical SMILES (Daylight)
CCCCN(CC)C(=O)c1ccc(cc1)Cl
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID283958
ChemSpider ID1619028
ChEMBL ID 1497404
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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