N-[2-(4-Chlorophenyl)ethyl]nicotinamide | C14H13ClN2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1PRY
FormulaC14H13ClN2O
IUPAC InChI Key
CIGKUNGAJNVQHN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14ClN2O/c15-13-5-3-11(4-6-13)7-9-17-14(18)12-2-1-8-16-10-12/h1-6,8,10,12H,7,9H2,(H,17,18)
IUPAC Name
N-[2-(4-chlorophenyl)ethyl]pyridine-3-carboxamide
Common NameN-[2-(4-Chlorophenyl)ethyl]nicotinamide
Canonical SMILES (Daylight)
Clc1ccc(cc1)CCNC(=O)C1=CC=[CH]=[N]=C1
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID188323
ChemSpider ID497162
ChEMBL ID 1580912
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 Time34 days, 22:59:59 (hh:mm:ss)

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