2-Amino-4,5-dimethoxy-N-(4-methylphenyl)benzamide | C16H18N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TAQ2
FormulaC16H18N2O3
IUPAC InChI Key
XJPWUGVSNQTLQV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H18N2O3/c1-10-4-6-11(7-5-10)18-16(19)12-8-14(20-2)15(21-3)9-13(12)17/h4-9H,17H2,1-3H3,(H,18,19)
IUPAC Name
2-amino-4,5-dimethoxy-N-(4-methylphenyl)benzamide
Common Name2-Amino-4,5-dimethoxy-N-(4-methylphenyl)benzamide
Canonical SMILES (Daylight)
COc1cc(C(=O)Nc2ccc(cc2)C)c(cc1OC)N
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID1347
ChemSpider ID16814011
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 Time3 days, 0:00:00 (hh:mm:ss)

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