N-(1,3-Benzodioxol-5-yl)cyclohexanecarboxamide | C14H17NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VDY6
FormulaC14H17NO3
IUPAC InChI Key
DIVFJWGKUCNZLC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H17NO3/c16-14(10-4-2-1-3-5-10)15-11-6-7-12-13(8-11)18-9-17-12/h6-8,10H,1-5,9H2,(H,15,16)
IUPAC Name
N-(1,3-benzodioxol-5-yl)cyclohexanecarboxamide
Common NameN-(1,3-Benzodioxol-5-yl)cyclohexanecarboxamide
Canonical SMILES (Daylight)
O=C(Nc1cc2c(cc1)OCO2)C1CCCCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID325382
ChemSpider ID719417
ChEMBL ID 1467062
Visibility Public
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1H NMR Spectrum

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Processing Information

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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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Current Processing StateCompleted
Total Processing Time5 days, 14:36:16 (hh:mm:ss)

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