C18H22N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YT36
FormulaC18H22N2O4
IUPAC InChI Key
XKNMVOUZVIRIHQ-VAWYXSNFSA-N
IUPAC InChI
InChI=1S/C18H22N2O4/c21-16(20-18(23)19-15-9-5-2-6-10-15)13-24-17(22)12-11-14-7-3-1-4-8-14/h1,3-4,7-8,11-12,15H,2,5-6,9-10,13H2,(H2,19,20,21,23)/b12-11+
IUPAC Name
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
Common Name
Canonical SMILES (Daylight)
O=C(NC(=O)NC1CCCCC1)COC(=O)/C=C/c1ccccc1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1945760
ChEMBL ID 1882563
Visibility Public
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NMR Parameters

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 Time2:18:05 (hh:mm:ss)

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