C20H20N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WWMM
FormulaC20H20N4
IUPAC InChI Key
FJOQIFPIIVOWOU-CJLVFECKSA-N
IUPAC InChI
InChI=1S/C20H20N4/c1-2-9-19-17(6-1)7-5-8-18(19)16-22-24-14-12-23(13-15-24)20-10-3-4-11-21-20/h1-11,16H,12-15H2/b22-16+
IUPAC Name
1-naphthalen-1-yl-N-(4-pyridin-2-ylpiperazin-1-yl)methanimine
Common Name
Canonical SMILES (Daylight)
C1=CC=[C](=[N]=C1)N1CCN(CC1)/N=C/c1cccc2c1cccc2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823624
ChEMBL ID 3190137
Visibility Public
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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 Time5:22:32 (hh:mm:ss)

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