C17H28N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)98N1
FormulaC17H28N2O
IUPAC InChI Key
ZRBDBRSFFJOCKW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H28N2O/c1-5-19(6-2)13-8-7-12-16(20)18-17-14(3)10-9-11-15(17)4/h9-11H,5-8,12-13H2,1-4H3,(H,18,20)
IUPAC Name
5-diethylamino-N-(2,6-dimethylphenyl)pentanamide
Common Name
Canonical SMILES (Daylight)
CCN(CCCCC(=O)Nc1c(C)cccc1C)CC
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049220
ChEMBL ID 167359
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time2:34:02 (hh:mm:ss)

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