Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:36:44 UTC |
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Update Date | 2021-09-26 22:52:12 UTC |
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HMDB ID | HMDB0244456 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-(4-Amino-2,5-diethoxyphenyl)benzamide |
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Description | N-(4-amino-2,5-diethoxyphenyl)benzenecarboximidic acid belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review very few articles have been published on N-(4-amino-2,5-diethoxyphenyl)benzenecarboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-amino-2,5-diethoxyphenyl)benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-Amino-2,5-diethoxyphenyl)benzamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CCOC1=CC(N=C(O)C2=CC=CC=C2)=C(OCC)C=C1N InChI=1S/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20) |
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Synonyms | Value | Source |
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N-(4-Amino-2,5-diethoxyphenyl)benzenecarboximidate | Generator | Fast blue BB hexafluorophosphate | MeSH | Fast blue BB tetrachlorozincate (2:1) | MeSH | Fast blue BBN | MeSH | Echtblausalz | MeSH | Fast blue BB salt | MeSH | Fast blue 2b salt | MeSH |
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Chemical Formula | C17H20N2O3 |
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Average Molecular Weight | 300.358 |
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Monoisotopic Molecular Weight | 300.147392512 |
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IUPAC Name | N-(4-amino-2,5-diethoxyphenyl)benzenecarboximidic acid |
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Traditional Name | N-(4-amino-2,5-diethoxyphenyl)benzenecarboximidic acid |
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CAS Registry Number | Not Available |
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SMILES | CCOC1=CC(N=C(O)C2=CC=CC=C2)=C(OCC)C=C1N |
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InChI Identifier | InChI=1S/C17H20N2O3/c1-3-21-15-11-14(16(22-4-2)10-13(15)18)19-17(20)12-8-6-5-7-9-12/h5-11H,3-4,18H2,1-2H3,(H,19,20) |
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InChI Key | CNXZLZNEIYFZGU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,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 | Anilides |
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Direct Parent | Benzanilides |
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Alternative Parents | |
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Substituents | - Benzanilide
- Benzamide
- Benzoic acid or derivatives
- Aminophenyl ether
- Phenoxy compound
- Benzoyl
- Phenol ether
- Aniline or substituted anilines
- Alkyl aryl ether
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Ether
- Carboxylic acid derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen 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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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TMS,isomer #1 | CCOC1=CC(N[Si](C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1 | 2675.7 | Semi standard non polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TMS,isomer #1 | CCOC1=CC(N[Si](C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1 | 2559.5 | Standard non polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TMS,isomer #1 | CCOC1=CC(N[Si](C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1 | 3243.5 | Standard polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TMS,isomer #2 | CCOC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(OCC)C=C1N=C(O)C1=CC=CC=C1 | 2629.5 | Semi standard non polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TMS,isomer #2 | CCOC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(OCC)C=C1N=C(O)C1=CC=CC=C1 | 2558.3 | Standard non polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TMS,isomer #2 | CCOC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(OCC)C=C1N=C(O)C1=CC=CC=C1 | 3217.8 | Standard polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,3TMS,isomer #1 | CCOC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1 | 2597.4 | Semi standard non polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,3TMS,isomer #1 | CCOC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1 | 2503.7 | Standard non polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,3TMS,isomer #1 | CCOC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C)C1=CC=CC=C1 | 3092.3 | Standard polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TBDMS,isomer #1 | CCOC1=CC(N[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2992.3 | Semi standard non polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TBDMS,isomer #1 | CCOC1=CC(N[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2992.9 | Standard non polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TBDMS,isomer #1 | CCOC1=CC(N[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 3435.9 | Standard polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TBDMS,isomer #2 | CCOC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O)C1=CC=CC=C1 | 3013.5 | Semi standard non polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TBDMS,isomer #2 | CCOC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O)C1=CC=CC=C1 | 2968.3 | Standard non polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,2TBDMS,isomer #2 | CCOC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O)C1=CC=CC=C1 | 3378.5 | Standard polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,3TBDMS,isomer #1 | CCOC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 3093.1 | Semi standard non polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,3TBDMS,isomer #1 | CCOC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 3150.2 | Standard non polar | 33892256 | N-(4-Amino-2,5-diethoxyphenyl)benzamide,3TBDMS,isomer #1 | CCOC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(OCC)C=C1N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 3350.1 | Standard polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-0980000000-eb1543588c657a58ab14 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 10V, Positive-QTOF | splash10-0udi-0269000000-0d92205494f4645105c9 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 20V, Positive-QTOF | splash10-0a4i-0971000000-9ed639be739a6c9a2cd1 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 40V, Positive-QTOF | splash10-0ar1-3940000000-565a31f81b13220ef6ff | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 10V, Negative-QTOF | splash10-0002-0090000000-0048cfc53044922e1b73 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 20V, Negative-QTOF | splash10-00fs-1290000000-6ad823dfa4aafe864849 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 40V, Negative-QTOF | splash10-032c-2690000000-23eee5ce7996a209a925 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 10V, Positive-QTOF | splash10-0udi-0009000000-726c17f73ac5f55df34b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 20V, Positive-QTOF | splash10-0udi-0359000000-a83c1bbffc872a4b5220 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 40V, Positive-QTOF | splash10-004l-7790000000-9ef0d10b309f4121fdf5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 10V, Negative-QTOF | splash10-0002-0090000000-1c68f7e4712b9ad8a1be | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 20V, Negative-QTOF | splash10-0005-0090000000-7f9b032f019fc5258b55 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(4-Amino-2,5-diethoxyphenyl)benzamide 40V, Negative-QTOF | splash10-0f96-1290000000-e9d83c0d77f1d9e11eab | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 60456 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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