C18H21NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6WDN
FormulaC18H21NO3
IUPAC InChI Key
KUEQJIVNNCECOB-DHZHZOJOSA-N
IUPAC InChI
InChI=1S/C18H21NO3/c1-2-3-12-21-16-9-6-15(7-10-16)8-11-18(20)19-14-17-5-4-13-22-17/h4-11,13H,2-3,12,14H2,1H3,(H,19,20)/b11-8+
IUPAC Name
(E)-3-(4-butoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide 3-(4-butoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
Common Name
Canonical SMILES (Daylight)
CCCCOc1ccc(cc1)/C=C/C(=O)NCc1ccco1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713770
ChEMBL ID 585275
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 Time1:28:24 (hh:mm:ss)

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