C16H23BrN2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LYB5
FormulaC16H23BrN2O
IUPAC InChI Key
RHNRWKLWYAKABH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H23BrN2O/c1-19(2)16(10-4-3-5-11-16)12-18-15(20)13-6-8-14(17)9-7-13/h6-9H,3-5,10-12H2,1-2H3,(H,18,20)
IUPAC Name
4-bromo-N-[(1-dimethylaminocyclohexyl)methyl]benzamide
Common Name
Canonical SMILES (Daylight)
CN(C1(CCCCC1)CNC(=O)c1ccc(cc1)Br)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734413
ChEMBL ID 1704769
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:08:23 (hh:mm:ss)

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