C16H22N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XG5A
FormulaC16H22N2O3
IUPAC InChI Key
ALKFOYXLMFQGBN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H22N2O3/c1-3-10-21-14-5-4-13(11-12(14)2)6-8-18-9-7-15(19)17-16(18)20/h4-5,11H,3,6-10H2,1-2H3,(H,17,19,20)
IUPAC Name
1-[2-(3-methyl-4-propoxyphenyl)ethyl]-1,3-diazinane-2,4-dione
Common Name
Canonical SMILES (Daylight)
CCCOc1ccc(cc1C)CCN1CCC(=O)NC1=O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719596
ChEMBL ID 1333631
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:38:03 (hh:mm:ss)

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