C17H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)28V1
FormulaC17H19N3O3
IUPAC InChI Key
GVAZEMZTJHOXMQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19N3O3/c1-3-6-16(21)20-15-10-9-12(11-18-15)19-17(22)13-7-4-5-8-14(13)23-2/h4-5,7-11H,3,6H2,1-2H3,(H,19,22)(H,20,21)
IUPAC Name
N-[6-(butanoylamino)pyridin-3-yl]-2-methoxybenzamide
Common Name
Canonical SMILES (Daylight)
CCCC(=O)N[C]1=CC=C(C=[N]=1)NC(=O)c1ccccc1OC
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575486
ChEMBL ID 1375183
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 Time4:01:59 (hh:mm:ss)

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