3-(2-Methyl-1H-imidazol-1-yl)-N-(3-methylphenyl)propanamide | C14H17N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A87Z
FormulaC14H17N3O
IUPAC InChI Key
QXCPLKMLUZSXHQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H18N3O/c1-11-4-3-5-13(10-11)16-14(18)6-8-17-9-7-15-12(17)2/h3-5,7,10H,6,8-9H2,1-2H3,(H,16,18)
IUPAC Name
Common Name3-(2-Methyl-1H-imidazol-1-yl)-N-(3-methylphenyl)propanamide
Canonical SMILES (Daylight)
CC1=[N]=CCN1CCC(=O)Nc1cccc(c1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329564
ChemSpider ID2489853
ChEMBL ID 1596220
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 2:47:36 (hh:mm:ss)

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