N-[3-(4-Morpholinyl)propyl]-2-furamide | C12H18N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OD5Y
FormulaC12H18N2O3
IUPAC InChI Key
YJYLLILLQMITKL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H18N2O3/c15-12(11-3-1-8-17-11)13-4-2-5-14-6-9-16-10-7-14/h1,3,8H,2,4-7,9-10H2,(H,13,15)
IUPAC Name
N-(3-morpholin-4-ylpropyl)furan-2-carboxamide
Common NameN-[3-(4-Morpholinyl)propyl]-2-furamide
Canonical SMILES (Daylight)
O=C(NCCCN1CCOCC1)c1occc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID333894
ChemSpider ID1621013
ChEMBL ID 1888243
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 Time23:55:18 (hh:mm:ss)

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