Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 04:14:49 UTC |
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Updated at | 2022-09-12 04:14:49 UTC |
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NP-MRD ID | NP0324273 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-{4-acetyl-2-benzyl-5-[(7-methoxy-2h-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}ethanone |
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Description | 1-{4-Acetyl-5-benzyl-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}ethan-1-one belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. 1-{4-acetyl-2-benzyl-5-[(7-methoxy-2h-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}ethanone is found in Penicillium brasilianum. 1-{4-Acetyl-5-benzyl-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}ethan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(CC2CN(C(CC3=CC=CC=C3)CN2C(C)=O)C(C)=O)=CC2=C1OCO2 InChI=1S/C24H28N2O5/c1-16(27)25-14-21(10-19-11-22(29-3)24-23(12-19)30-15-31-24)26(17(2)28)13-20(25)9-18-7-5-4-6-8-18/h4-8,11-12,20-21H,9-10,13-15H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C24H28N2O5 |
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Average Mass | 424.4970 Da |
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Monoisotopic Mass | 424.19982 Da |
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IUPAC Name | 1-{4-acetyl-2-benzyl-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}ethan-1-one |
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Traditional Name | 1-{4-acetyl-2-benzyl-5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}ethanone |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(CC2CN(C(CC3=CC=CC=C3)CN2C(C)=O)C(C)=O)=CC2=C1OCO2 |
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InChI Identifier | InChI=1S/C24H28N2O5/c1-16(27)25-14-21(10-19-11-22(29-3)24-23(12-19)30-15-31-24)26(17(2)28)13-20(25)9-18-7-5-4-6-8-18/h4-8,11-12,20-21H,9-10,13-15H2,1-3H3 |
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InChI Key | LGVCEIBVKNARBM-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 benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzodioxoles |
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Sub Class | Not Available |
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Direct Parent | Benzodioxoles |
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Alternative Parents | |
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Substituents | - Benzodioxole
- Anisole
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Piperazine
- 1,4-diazinane
- Acetamide
- Tertiary carboxylic acid amide
- Carboxamide group
- Acetal
- Oxacycle
- Azacycle
- Carboxylic acid derivative
- Ether
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen 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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