C18H24N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BFUD
FormulaC18H24N2O2
IUPAC InChI Key
LWYOQMJGUVOGOD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H24N2O2/c1-6-14-9-16(18(21)20-13(14)4)19-10-15-7-11(2)12(3)8-17(15)22-5/h7-9,19,21H,6,10H2,1-5H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC1=CC(=[C](=[N]=C1C)O)NCc1cc(C)c(cc1OC)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907760
ChEMBL ID 83412
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1:44:01 (hh:mm:ss)

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