C18H21N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V6IG
FormulaC18H21N3O2
IUPAC InChI Key
OCXWXUMTNZPQIX-DEDYPNTBSA-N
IUPAC InChI
InChI=1S/C18H21N3O2/c1-14(2)23-17-6-3-15(4-7-17)5-8-18(22)21-20-13-16-9-11-19-12-10-16/h3-4,6-7,9-14H,5,8H2,1-2H3,(H,21,22)/b20-13+
IUPAC Name
3-(4-propan-2-yloxyphenyl)-N-(pyridin-4-ylmethylideneamino)propanamide
Common Name
Canonical SMILES (Daylight)
O=C(CCc1ccc(cc1)OC(C)C)N/N=C/C1=CC=[N]=[CH]=C1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823609
ChEMBL ID 3189911
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 Time3:02:46 (hh:mm:ss)

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