C20H21NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S10L
FormulaC20H21NO
IUPAC InChI Key
VVFOYUGXUHCLKP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H21NO/c1-5-15-7-9-16(10-8-15)17-11-13-18(14-12-17)19(22)21-20(3,4)6-2/h2,7-14H,5H2,1,3-4H3,(H,21,22)
IUPAC Name
4-(4-ethylphenyl)-N-(2-methylbut-3-yn-2-yl)benzamide
Common Name
Canonical SMILES (Daylight)
C#CC(NC(=O)c1ccc(cc1)c1ccc(cc1)CC)(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713832
ChEMBL ID 581236
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 Time1:14:42 (hh:mm:ss)

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