C17H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YA9E
FormulaC17H19N3O3
IUPAC InChI Key
IRVSSKHHZAMFMI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19N3O3/c1-13-4-2-3-5-15(13)23-12-16(21)19-10-11-20-17(22)14-6-8-18-9-7-14/h2-9H,10-12H2,1H3,(H,19,21)(H,20,22)
IUPAC Name
N-[2-[[2-(2-methylphenoxy)acetyl]amino]ethyl]pyridine-4-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(COc1ccccc1C)NCCNC(=O)C1=CC=[N]=[CH]=C1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572409
ChEMBL ID 1305714
Visibility Public
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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 Time2:54:01 (hh:mm:ss)

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