N-Ethyl-N-(1-naphthyl)acetamide | C14H15NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)56BA
FormulaC14H15NO
IUPAC InChI Key
CXRLULLGTITSMU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15NO/c1-3-15(11(2)16)14-10-6-8-12-7-4-5-9-13(12)14/h4-10H,3H2,1-2H3
IUPAC Name
N-ethyl-N-naphthalen-1-ylacetamide
Common NameN-Ethyl-N-(1-naphthyl)acetamide
Canonical SMILES (Daylight)
CCN(c1cccc2c1cccc2)C(=O)C
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID192523
ChemSpider ID769342
ChEMBL ID 2141349
Visibility Public
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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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