C19H18N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RIWQ
FormulaC19H18N3O
IUPAC InChI Key
BQDQKNZVQXKNEG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19N3O/c1-14-5-6-15(2)22(14)18-9-7-17(8-10-18)19(23)21-13-16-4-3-11-20-12-16/h3-12H,13H2,1-2H3,(H,21,23)
IUPAC Name
4-(2,5-dimethylpyrrol-1-yl)-N-(pyridin-3-ylmethyl)benzamide
Common Name
Canonical SMILES (Daylight)
O=C(c1ccc(cc1)n1c(C)ccc1C)NCc1cccnc1
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID1575416
ChEMBL ID 1373693
Visibility Public
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1H NMR Spectrum

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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 Time1:59:44 (hh:mm:ss)

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