1-{[4-(2-Methyl-2-propanyl)benzyl]oxy-1H-imidazole | C14H18N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DQV4
FormulaC14H18N2O
IUPAC InChI Key
MWEAYHCPLMMNAE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H19N2O/c1-14(2,3)13-6-4-12(5-7-13)10-17-16-9-8-15-11-16/h4-8,11H,9-10H2,1-3H3
IUPAC Name
Common Name1-{[4-(2-Methyl-2-propanyl)benzyl]oxy-1H-imidazole
Canonical SMILES (Daylight)
CC(C)(c1ccc(cc1)CON1C=[N]=CC1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323715
ChemSpider ID1231256
ChEMBL ID 1416816
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time19:54:40 (hh:mm:ss)

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