C20H21N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UT0V
FormulaC20H21N3
IUPAC InChI Key
ZHNGFSYJZOZTLL-ZBJSNUHESA-N
IUPAC InChI
InChI=1S/C20H21N3/c1-15-10-11-16(2)20(18(15)13-21)22-19-9-6-12-23(19)14-17-7-4-3-5-8-17/h3-5,7-8,10-11H,6,9,12,14H2,1-2H3/b22-19+
IUPAC Name
3,6-dimethyl-2-[[1-(phenylmethyl)pyrrolidin-2-ylidene]amino]benzonitrile
Common Name
Canonical SMILES (Daylight)
N#Cc1c(C)ccc(c1/N=C/1\CCCN1Cc1ccccc1)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823641
ChEMBL ID 3190467
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:09:58 (hh:mm:ss)

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