| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-05 06:32:17 UTC |
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| Updated at | 2022-09-05 06:32:18 UTC |
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| NP-MRD ID | NP0209217 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | n-[2-methoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enimidic acid |
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| Description | N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enimidic acid belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). n-[2-methoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enimidic acid is found in Aegle marmelos. N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC(CNC(=O)C=CC1=CC=CC=C1)C1=CC=C(OC)C=C1 InChI=1S/C19H21NO3/c1-22-17-11-9-16(10-12-17)18(23-2)14-20-19(21)13-8-15-6-4-3-5-7-15/h3-13,18H,14H2,1-2H3,(H,20,21) |
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| Synonyms | | Value | Source |
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| N-[2-Methoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enimidate | Generator |
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| Chemical Formula | C19H21NO3 |
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| Average Mass | 311.3810 Da |
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| Monoisotopic Mass | 311.15214 Da |
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| IUPAC Name | N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide |
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| Traditional Name | N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide |
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| CAS Registry Number | Not Available |
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| SMILES | COC(CNC(=O)C=CC1=CC=CC=C1)C1=CC=C(OC)C=C1 |
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| InChI Identifier | InChI=1S/C19H21NO3/c1-22-17-11-9-16(10-12-17)18(23-2)14-20-19(21)13-8-15-6-4-3-5-7-15/h3-13,18H,14H2,1-2H3,(H,20,21) |
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| InChI Key | PJIOBHFHQZPYOX-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 benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzylethers |
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| Direct Parent | Benzylethers |
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| Alternative Parents | |
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| Substituents | - Benzylether
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Styrene
- Alkyl aryl ether
- Carboximidic acid
- Carboximidic acid derivative
- Dialkyl ether
- Ether
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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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