C18H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AN05
FormulaC18H18N2O4
IUPAC InChI Key
VLUGKIVWCFYLBR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18N2O4/c21-18(13-1-6-16-17(11-13)24-12-23-16)19-14-2-4-15(5-3-14)20-7-9-22-10-8-20/h1-6,11H,7-10,12H2,(H,19,21)
IUPAC Name
N-(4-morpholin-4-ylphenyl)-1,3-benzodioxole-5-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(c1ccc2c(c1)OCO2)Nc1ccc(cc1)N1CCOCC1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575460
ChEMBL ID 1374725
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1:36:19 (hh:mm:ss)

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