C18H22N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G22V
FormulaC18H22N2O4
IUPAC InChI Key
HLPRAMONISJIKW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H22N2O4/c1-20(2)12-6-7-14(19)13(10-12)17(21)11-8-15(22-3)18(24-5)16(9-11)23-4/h6-10H,19H2,1-5H3
IUPAC Name
(2-amino-5-dimethylaminophenyl)-(3,4,5-trimethoxyphenyl)methanone
Common Name
Canonical SMILES (Daylight)
COc1cc(cc(c1OC)OC)C(=O)c1cc(ccc1N)N(C)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907774
ChEMBL ID 82915
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 Time1:55:22 (hh:mm:ss)

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