C17H19N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C7GI
FormulaC17H19N3O4
IUPAC InChI Key
PDCQPPYXYNNVRG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19N3O4/c1-23-13-9-12(10-14(11-13)24-2)16(21)19-7-8-20-17(22)15-5-3-4-6-18-15/h3-6,9-11H,7-8H2,1-2H3,(H,19,21)(H,20,22)
IUPAC Name
N-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]pyridine-2-carboxamide
Common Name
Canonical SMILES (Daylight)
COc1cc(OC)cc(c1)C(=O)NCCNC(=O)[C]1=CC=CC=[N]=1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734415
ChEMBL ID 1704792
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 Time2:35:26 (hh:mm:ss)

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