C19H23N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E00X
FormulaC19H23N3O2
IUPAC InChI Key
JSVGGQNJXKMEAO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H23N3O2/c23-19(4-2-10-22-11-13-24-14-12-22)21-18-7-5-16(6-8-18)17-3-1-9-20-15-17/h1,3,5-9,15H,2,4,10-14H2,(H,21,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1)C1=CC=[CH]=[N]=C1)CCCN1CCOCC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016850
ChEMBL ID 2012936
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 Time1:18:01 (hh:mm:ss)

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