C18H21N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ENNI
FormulaC18H21N3O2
IUPAC InChI Key
IXUKFOUQLSPSBE-CPNJWEJPSA-N
IUPAC InChI
InChI=1S/C18H21N3O2/c1-13(15-6-5-7-17(12-15)23-4)19-20-18(22)14-8-10-16(11-9-14)21(2)3/h5-12H,1-4H3,(H,20,22)/b19-13+
IUPAC Name
4-dimethylamino-N-[1-(3-methoxyphenyl)ethylideneamino]benzamide
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1)/C(=N/NC(=O)c1ccc(cc1)N(C)C)/C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824551
ChEMBL ID 3212249
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:38:01 (hh:mm:ss)

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