C18H20N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2C6N
FormulaC18H20N2O4
IUPAC InChI Key
GDEYIJUNOQJMAG-CPNJWEJPSA-N
IUPAC InChI
InChI=1S/C18H20N2O4/c1-13(14-4-6-15(22-2)7-5-14)19-20-18(21)12-24-17-10-8-16(23-3)9-11-17/h4-11H,12H2,1-3H3,(H,20,21)/b19-13+
IUPAC Name
2-(4-methoxyphenoxy)-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)OCC(=O)N/N=C(/c1ccc(cc1)OC)\C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824589
ChEMBL ID 3212875
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:59:46 (hh:mm:ss)

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