2-[(2-Isopropoxyphenoxy)methyl]-4,5-dihydro-1H-imidazole | C13H18N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)N7TU
FormulaC13H18N2O2
IUPAC InChI Key
ZRUHGVAUKVWJED-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H18N2O2/c1-10(2)17-12-6-4-3-5-11(12)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15)
IUPAC Name
2-[(2-propan-2-yloxyphenoxy)methyl]-4,5-dihydro-1H-imidazole
Common Name2-[(2-Isopropoxyphenoxy)methyl]-4,5-dihydro-1H-imidazole
Canonical SMILES (Daylight)
CC(Oc1c(OCC2=NCCN2)cccc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303832
ChemSpider ID8171934
ChEMBL ID 14226
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 6:01:49 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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