N-[2-(Dimethylamino)ethyl]-2-phenylacetamide | C12H18N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LCPG
FormulaC12H18N2O
IUPAC InChI Key
SKGYVELDSNNACR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H18N2O/c1-14(2)9-8-13-12(15)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,13,15)
IUPAC Name
N-(2-dimethylaminoethyl)-2-phenylacetamide
Common NameN-[2-(Dimethylamino)ethyl]-2-phenylacetamide
Canonical SMILES (Daylight)
CN(CCNC(=O)Cc1ccccc1)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID257960
ChemSpider ID40429
ChEMBL ID 3109866
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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Current Processing StateCompleted
Total Processing Time17:14:46 (hh:mm:ss)

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