N-[2-(3-Chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide | C16H14ClNO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)N5UM
FormulaC16H14ClNO3
IUPAC InChI Key
XJXIMMVHMIDKLL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14ClNO3/c17-13-3-1-2-11(8-13)6-7-18-16(19)12-4-5-14-15(9-12)21-10-20-14/h1-5,8-9H,6-7,10H2,(H,18,19)
IUPAC Name
N-[2-(3-chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
Common NameN-[2-(3-Chlorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
Canonical SMILES (Daylight)
Clc1cccc(c1)CCNC(=O)c1cc2c(cc1)OCO2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323780
ChemSpider ID784666
ChEMBL ID 1418392
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 8:00:12 (hh:mm:ss)

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