2-(4-Methoxyphenyl)-3-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole | C14H16N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FR1V
FormulaC14H16N2O
IUPAC InChI Key
YFVPZBSGNRSOAM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H17N2O/c1-10-14(15-13-4-3-9-16(10)13)11-5-7-12(17-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3
IUPAC Name
2-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
Common Name2-(4-Methoxyphenyl)-3-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
Canonical SMILES (Daylight)
COc1ccc(cc1)[C]1=[N]=C2N(C=1C)CCC2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249288
ChemSpider ID671221
ChEMBL ID 1622830
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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Data

Current Processing StateCompleted
Total Processing Time18:40:11 (hh:mm:ss)

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