C19H21N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UVDF
FormulaC19H21N3O3
IUPAC InChI Key
PXPDWWKFNHMXJY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H21N3O3/c1-14-2-6-16(7-3-14)20-19(24)21-17-8-4-15(5-9-17)18(23)22-10-12-25-13-11-22/h2-9H,10-13H2,1H3,(H2,20,21,24)
IUPAC Name
3-(4-methylphenyl)-1-[4-(morpholine-4-carbonyl)phenyl]urea
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1)C)Nc1ccc(cc1)C(=O)N1CCOCC1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937115
ChEMBL ID 1550533
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 Time2:02:23 (hh:mm:ss)

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