1-[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl]piperidinium | C14H19N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GLGV
FormulaC14H19N2O3
IUPAC InChI Key
LWEQHSJBGFVCOX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H19N2O3/c17-14(9-16-6-2-1-3-7-16)15-11-4-5-12-13(8-11)19-10-18-12/h4-5,8,16H,1-3,6-7,9-10H2,(H,15,17)
IUPAC Name
N-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-ylacetamide
Common Name1-[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl]piperidinium
Canonical SMILES (Daylight)
O=C(Nc1ccc2c(c1)OCO2)C[NH+]1CCCCC1
Number of atoms38
Net Charge1
Forcefieldmultiple
Molecule ID28048
ChemSpider ID3792493
Visibility Public
Molecule Tags

Format

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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 (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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Data

Current Processing StateCompleted
Total Processing Time1 day, 12:53:12 (hh:mm:ss)

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