Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 12:52:23 UTC |
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Updated at | 2022-09-12 12:52:23 UTC |
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NP-MRD ID | NP0328956 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-(2h-1,3-benzodioxol-5-yl)-n-[2-(4-methoxyphenyl)ethyl]-n-methylprop-2-enamide |
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Description | 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylprop-2-enamide belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. 3-(2h-1,3-benzodioxol-5-yl)-n-[2-(4-methoxyphenyl)ethyl]-n-methylprop-2-enamide is found in Esenbeckia leiocarpa and Zanthoxylum beecheyanum. 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylprop-2-enamide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC=C(CCN(C)C(=O)C=CC2=CC=C3OCOC3=C2)C=C1 InChI=1S/C20H21NO4/c1-21(12-11-15-3-7-17(23-2)8-4-15)20(22)10-6-16-5-9-18-19(13-16)25-14-24-18/h3-10,13H,11-12,14H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C20H21NO4 |
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Average Mass | 339.3910 Da |
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Monoisotopic Mass | 339.14706 Da |
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IUPAC Name | 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylprop-2-enamide |
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Traditional Name | 3-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylprop-2-enamide |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(CCN(C)C(=O)C=CC2=CC=C3OCOC3=C2)C=C1 |
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InChI Identifier | InChI=1S/C20H21NO4/c1-21(12-11-15-3-7-17(23-2)8-4-15)20(22)10-6-16-5-9-18-19(13-16)25-14-24-18/h3-10,13H,11-12,14H2,1-2H3 |
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InChI Key | WPQYOFRBHAFNOR-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Not Available |
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Direct Parent | Cinnamic acids and derivatives |
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Alternative Parents | |
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Substituents | - Cinnamic acid or derivatives
- Benzodioxole
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Styrene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Tertiary carboxylic acid amide
- Carboxamide group
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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