C18H22N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X6LQ
FormulaC18H22N2O2
IUPAC InChI Key
NJIUMOBBPJKDDT-TXRWQHQPSA-N
IUPAC InChI
InChI=1S/C18H22N2O2/c1-18(2)10-13(8-14(21)11-18)19-20-17(22)16-9-15(16)12-6-4-3-5-7-12/h3-7,15-16H,8-11H2,1-2H3,(H,20,22)/b19-13+/t15-,16+/m1/s1
IUPAC Name
(1S,2S)-N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]-2-phenylcyclopropane-1-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C1C/C(=N\NC(=O)[C@H]2C[C@@H]2c2ccccc2)/CC(C1)(C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825953
ChEMBL ID 3301776
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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Current Processing StateCompleted
Total Processing Time5:04:02 (hh:mm:ss)

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