C20H20N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZXJ3
FormulaC20H20N2O
IUPAC InChI Key
UKUJVSJRLNQXDR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H20N2O/c1-3-17-14(2)19(16-11-7-8-12-18(16)22-17)20(23)21-13-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,21,23)
IUPAC Name
2-ethyl-3-methyl-N-(phenylmethyl)quinoline-4-carboxamide
Common Name
Canonical SMILES (Daylight)
CCC1=[N]=[C]2=CC=CC=C2C(=C1C)C(=O)NCc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727212
ChEMBL ID 1493670
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 Time2:28:01 (hh:mm:ss)

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