C18H21NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6W39
FormulaC18H21NO2
IUPAC InChI Key
SHDMHHKAGOMFRV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H21NO2/c1-21-17-12-10-16(11-13-17)14-19-18(20)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,19,20)
IUPAC Name
N-[(4-methoxyphenyl)methyl]-4-phenylbutanamide
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)CNC(=O)CCCc1ccccc1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572386
ChEMBL ID 1305261
Visibility Public
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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:04:04 (hh:mm:ss)

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