C20H18N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)677D
FormulaC20H18N2O3
IUPAC InChI Key
LRPRYLRVUBVYOR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18N2O3/c1-14-8-10-15(11-9-14)19(23)22-18-7-3-2-6-17(18)20(24)21-13-16-5-4-12-25-16/h2-12H,13H2,1H3,(H,21,24)(H,22,23)
IUPAC Name
N-(furan-2-ylmethyl)-2-[(4-methylbenzoyl)amino]benzamide
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCc1ccco1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734389
ChEMBL ID 1704291
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 Time4:08:03 (hh:mm:ss)

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