N-Benzyl-N-methyl-2-furamide | C13H13NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)31BX
FormulaC13H13NO2
IUPAC InChI Key
OWHDSTQQGAWXJM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H13NO2/c1-14(10-11-6-3-2-4-7-11)13(15)12-8-5-9-16-12/h2-9H,10H2,1H3
IUPAC Name
N-methyl-N-(phenylmethyl)furan-2-carboxamide
Common NameN-Benzyl-N-methyl-2-furamide
Canonical SMILES (Daylight)
CN(C(=O)c1ccco1)Cc1ccccc1
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID150983
ChemSpider ID1151097
ChEMBL ID 1874759
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2 days, 11:41:41 (hh:mm:ss)

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