C17H23N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JYG4
FormulaC17H23N3O3
IUPAC InChI Key
VBNCQXWZJXPJHC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H23N3O3/c1-5-20(6-2)13-9-7-12(8-10-13)11-14-15(21)18(3)17(23)19(4)16(14)22/h7-10,14H,5-6,11H2,1-4H3
IUPAC Name
5-[(4-diethylaminophenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
Common Name
Canonical SMILES (Daylight)
CCN(c1ccc(cc1)CC1C(=O)N(C)C(=O)N(C1=O)C)CC
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937066
ChEMBL ID 1549316
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 Time1:22:25 (hh:mm:ss)

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