Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 07:19:09 UTC |
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Update Date | 2021-09-26 23:01:43 UTC |
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HMDB ID | HMDB0250315 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Clebopride |
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Description | Clebopride, also known as cleboril, belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Based on a literature review very few articles have been published on Clebopride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clebopride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clebopride 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 | COC1=CC(N)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1 InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25) |
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Synonyms | Value | Source |
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Cleboril | Kegg | CLEBOPRIDE malATE | ChEMBL | LAS 9273 | ChEMBL | CLEBOPRIDE malic acid | Generator | Clebopride mono-hydrochloride | MeSH | N-1-Benzyl-4 piperidil-3-methoxy-4-amino-5-chlorobenzamide | MeSH | Clebopride fumarate (1:1) | MeSH | Clebopride maleate | MeSH | Clebopride maleate (1:1) | MeSH |
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Chemical Formula | C20H24ClN3O2 |
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Average Molecular Weight | 373.88 |
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Monoisotopic Molecular Weight | 373.1557047 |
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IUPAC Name | 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide |
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Traditional Name | clebopride |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(N)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1 |
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InChI Identifier | InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25) |
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InChI Key | BVPWJMCABCPUQY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Piperidines |
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Sub Class | Benzylpiperidines |
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Direct Parent | N-benzylpiperidines |
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Alternative Parents | |
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Substituents | - N-benzylpiperidine
- Methoxyaniline
- Aminophenyl ether
- Anisole
- Benzylamine
- Phenol ether
- Phenylmethylamine
- Aniline or substituted anilines
- Phenoxy compound
- Methoxybenzene
- Aralkylamine
- Alkyl aryl ether
- Chlorobenzene
- Halobenzene
- Benzenoid
- Monocyclic benzene moiety
- Aryl halide
- Aryl chloride
- Tertiary aliphatic amine
- Tertiary amine
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Azacycle
- Carboximidic acid
- Carboximidic acid derivative
- Ether
- Organic oxygen compound
- Organic nitrogen compound
- Organohalogen compound
- Organochloride
- Amine
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Organopnictogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | |
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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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Clebopride,1TMS,isomer #1 | COC1=CC(N[Si](C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1 | 3334.1 | Semi standard non polar | 33892256 | Clebopride,1TMS,isomer #1 | COC1=CC(N[Si](C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1 | 2070.9 | Standard non polar | 33892256 | Clebopride,1TMS,isomer #1 | COC1=CC(N[Si](C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1 | 3999.8 | Standard polar | 33892256 | Clebopride,1TMS,isomer #2 | COC1=CC(N)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C | 3160.8 | Semi standard non polar | 33892256 | Clebopride,1TMS,isomer #2 | COC1=CC(N)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C | 2021.6 | Standard non polar | 33892256 | Clebopride,1TMS,isomer #2 | COC1=CC(N)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C | 4218.4 | Standard polar | 33892256 | Clebopride,2TMS,isomer #1 | COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1 | 3215.7 | Semi standard non polar | 33892256 | Clebopride,2TMS,isomer #1 | COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1 | 2244.1 | Standard non polar | 33892256 | Clebopride,2TMS,isomer #1 | COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1 | 3861.5 | Standard polar | 33892256 | Clebopride,2TMS,isomer #2 | COC1=CC(N[Si](C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C | 3223.2 | Semi standard non polar | 33892256 | Clebopride,2TMS,isomer #2 | COC1=CC(N[Si](C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C | 2062.7 | Standard non polar | 33892256 | Clebopride,2TMS,isomer #2 | COC1=CC(N[Si](C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C | 3882.1 | Standard polar | 33892256 | Clebopride,3TMS,isomer #1 | COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C | 3140.4 | Semi standard non polar | 33892256 | Clebopride,3TMS,isomer #1 | COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C | 2280.0 | Standard non polar | 33892256 | Clebopride,3TMS,isomer #1 | COC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C | 3697.0 | Standard polar | 33892256 | Clebopride,1TBDMS,isomer #1 | COC1=CC(N[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1 | 3515.1 | Semi standard non polar | 33892256 | Clebopride,1TBDMS,isomer #1 | COC1=CC(N[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1 | 2269.4 | Standard non polar | 33892256 | Clebopride,1TBDMS,isomer #1 | COC1=CC(N[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1 | 4090.8 | Standard polar | 33892256 | Clebopride,1TBDMS,isomer #2 | COC1=CC(N)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C | 3353.9 | Semi standard non polar | 33892256 | Clebopride,1TBDMS,isomer #2 | COC1=CC(N)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C | 2198.8 | Standard non polar | 33892256 | Clebopride,1TBDMS,isomer #2 | COC1=CC(N)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C | 4263.5 | Standard polar | 33892256 | Clebopride,2TBDMS,isomer #1 | COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1 | 3626.3 | Semi standard non polar | 33892256 | Clebopride,2TBDMS,isomer #1 | COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1 | 2676.3 | Standard non polar | 33892256 | Clebopride,2TBDMS,isomer #1 | COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1 | 3963.9 | Standard polar | 33892256 | Clebopride,2TBDMS,isomer #2 | COC1=CC(N[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C | 3603.7 | Semi standard non polar | 33892256 | Clebopride,2TBDMS,isomer #2 | COC1=CC(N[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C | 2524.5 | Standard non polar | 33892256 | Clebopride,2TBDMS,isomer #2 | COC1=CC(N[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C | 4012.9 | Standard polar | 33892256 | Clebopride,3TBDMS,isomer #1 | COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C | 3694.7 | Semi standard non polar | 33892256 | Clebopride,3TBDMS,isomer #1 | COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C | 2975.7 | Standard non polar | 33892256 | Clebopride,3TBDMS,isomer #1 | COC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(Cl)C=C1C(=O)N(C1CCN(CC2=CC=CC=C2)CC1)[Si](C)(C)C(C)(C)C | 3852.3 | Standard polar | 33892256 |
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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 - Clebopride GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9741000000-ef5fce10744ade1e093a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Clebopride GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - Clebopride 10V, Positive-QTOF | splash10-00dl-3309000000-a1a51e9c4a09d6db5d85 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clebopride 20V, Positive-QTOF | splash10-0006-9812000000-fd4961a2b80d337c8f78 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clebopride 40V, Positive-QTOF | splash10-0006-9100000000-e77f234761451d0c7f27 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clebopride 10V, Negative-QTOF | splash10-00di-0119000000-e57ac8d9598bcc8dc873 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clebopride 20V, Negative-QTOF | splash10-05fr-1549000000-46f88985ade25be1cd12 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clebopride 40V, Negative-QTOF | splash10-054n-6920000000-d9d32cd679178a5d0752 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clebopride 10V, Positive-QTOF | splash10-00di-0009000000-bebb020dfacd37095aa7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clebopride 20V, Positive-QTOF | splash10-0089-1908000000-7c91ae1864a4be36bb49 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clebopride 40V, Positive-QTOF | splash10-0006-9301000000-07ad9a8b55d060fc3317 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clebopride 10V, Negative-QTOF | splash10-00di-0109000000-2c22786e7b3e575b844e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clebopride 20V, Negative-QTOF | splash10-00di-2009000000-b517791206da69b78763 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Clebopride 40V, Negative-QTOF | splash10-0fl3-5395000000-077ea36b3d74740c1f2a | 2021-10-12 | Wishart Lab | View Spectrum |
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