C19H23N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PNZ0
FormulaC19H23N3O
IUPAC InChI Key
VHMCJGLLWFRFKC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H23N3O/c1-13(2)15-7-6-8-16(11-15)19(4,5)22-18(23)21-17-10-9-14(3)12-20-17/h6-12H,1H2,2-5H3,(H2,21,22,23)
IUPAC Name
3-(5-methylpyridin-2-yl)-1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
Common Name
Canonical SMILES (Daylight)
O=C(NC(c1cccc(c1)C(=C)C)(C)C)N[C]1=CC=C(C=[N]=1)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937081
ChEMBL ID 1549783
Visibility Public
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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 Time1:18:43 (hh:mm:ss)

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