C19H22N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QWD2
FormulaC19H22N2
IUPAC InChI Key
JHMMWNDCHVHKOZ-AWEZNQCLSA-N
IUPAC InChI
InChI=1S/C19H22N2/c1-13(2)12-15-8-10-16(11-9-15)14(3)19-20-17-6-4-5-7-18(17)21-19/h4-11,13-14,20H,12H2,1-3H3/t14-/m0/s1
IUPAC Name
2-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-1H-benzimidazole
Common Name
Canonical SMILES (Daylight)
CC(Cc1ccc(cc1)[C@@H](C1=[N]=[C]2=CC=CC=C2N1)C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755066
ChEMBL ID 3355335
Visibility Public
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NMR Parameters

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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:53:51 (hh:mm:ss)

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