C21H34N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)15TW
FormulaC21H34N2O
IUPAC InChI Key
TYWUGCGYWNSRPS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H34N2O/c1-4-6-7-11-16-23-17-14-21(15-18-23,20(24)22(3)5-2)19-12-9-8-10-13-19/h8-10,12-13H,4-7,11,14-18H2,1-3H3
IUPAC Name
N-ethyl-1-hexyl-N-methyl-4-phenylpiperidine-4-carboxamide
Common Name
Canonical SMILES (Daylight)
CCCCCCN1CCC(CC1)(c1ccccc1)C(=O)N(CC)C
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568800
ChEMBL ID 2104504
Visibility Public
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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 Time4 days, 12:24:20 (hh:mm:ss)

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