Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-09 16:13:18 UTC |
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Update Date | 2019-07-23 07:15:36 UTC |
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HMDB ID | HMDB0061025 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one |
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Description | 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one is a very strong basic compound (based on its pKa). |
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Structure | OC1=NC2=C(C=CC(Cl)=C2)N1C1CCNCC1 InChI=1S/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17) |
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Synonyms | Not Available |
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Chemical Formula | C12H14ClN3O |
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Average Molecular Weight | 251.712 |
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Monoisotopic Molecular Weight | 251.082539792 |
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IUPAC Name | 5-chloro-1-(piperidin-4-yl)-1H-1,3-benzodiazol-2-ol |
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Traditional Name | 5-chloro-1-(piperidin-4-yl)-1,3-benzodiazol-2-ol |
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CAS Registry Number | Not Available |
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SMILES | OC1=NC2=C(C=CC(Cl)=C2)N1C1CCNCC1 |
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InChI Identifier | InChI=1S/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17) |
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InChI Key | DOAYWDKFDPSTSV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzimidazoles |
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Sub Class | Not Available |
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Direct Parent | Benzimidazoles |
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Alternative Parents | |
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Substituents | - Benzimidazole
- Aryl chloride
- Aryl halide
- N-substituted imidazole
- Benzenoid
- Piperidine
- Azole
- Imidazole
- Heteroaromatic compound
- Urea
- Secondary aliphatic amine
- Azacycle
- Secondary amine
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Amine
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen 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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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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5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one,1TMS,isomer #1 | C[Si](C)(C)OC1=NC2=CC(Cl)=CC=C2N1C1CCNCC1 | 2295.8 | Semi standard non polar | 33892256 | 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one,1TMS,isomer #2 | C[Si](C)(C)N1CCC(N2C(O)=NC3=CC(Cl)=CC=C32)CC1 | 2572.5 | Semi standard non polar | 33892256 | 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one,2TMS,isomer #1 | C[Si](C)(C)OC1=NC2=CC(Cl)=CC=C2N1C1CCN([Si](C)(C)C)CC1 | 2497.5 | Semi standard non polar | 33892256 | 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one,2TMS,isomer #1 | C[Si](C)(C)OC1=NC2=CC(Cl)=CC=C2N1C1CCN([Si](C)(C)C)CC1 | 2229.2 | Standard non polar | 33892256 | 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one,2TMS,isomer #1 | C[Si](C)(C)OC1=NC2=CC(Cl)=CC=C2N1C1CCN([Si](C)(C)C)CC1 | 2960.3 | Standard polar | 33892256 | 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC2=CC(Cl)=CC=C2N1C1CCNCC1 | 2476.3 | Semi standard non polar | 33892256 | 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CCC(N2C(O)=NC3=CC(Cl)=CC=C32)CC1 | 2749.1 | Semi standard non polar | 33892256 | 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC2=CC(Cl)=CC=C2N1C1CCN([Si](C)(C)C(C)(C)C)CC1 | 2846.8 | Semi standard non polar | 33892256 | 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC2=CC(Cl)=CC=C2N1C1CCN([Si](C)(C)C(C)(C)C)CC1 | 2636.6 | Standard non polar | 33892256 | 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC2=CC(Cl)=CC=C2N1C1CCN([Si](C)(C)C(C)(C)C)CC1 | 3129.4 | 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 - 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-05ai-8490000000-3f8b681d744f7a045480 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one GC-MS (1 TMS) - 70eV, Positive | splash10-05gi-9061000000-d2a7dff424f196689ea4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one 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 - 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one 10V, Positive-QTOF | splash10-0udi-0090000000-9d469a9fa899f03251b4 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one 20V, Positive-QTOF | splash10-0udi-1190000000-20e0617678c42c685286 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one 40V, Positive-QTOF | splash10-00lr-8920000000-1b26e98eb29ac190121a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one 10V, Negative-QTOF | splash10-0udi-0090000000-370178c7d470291d36d0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one 20V, Negative-QTOF | splash10-0udi-1390000000-6975d4d15635ab98d6d4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one 40V, Negative-QTOF | splash10-0159-1900000000-937ceb8cc5597374fb8a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one 10V, Positive-QTOF | splash10-0udi-0090000000-58ce7c4dc6da17c9a7a4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one 20V, Positive-QTOF | splash10-0zfr-0090000000-0245af6af638caed2cf2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one 40V, Positive-QTOF | splash10-06si-9670000000-70bfd6d521553cd1ad4d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one 10V, Negative-QTOF | splash10-0udi-0090000000-04e42f2a5f5ba9ac5bb2 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one 20V, Negative-QTOF | splash10-0udi-2090000000-733cf492dbf121072419 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one 40V, Negative-QTOF | splash10-001r-5900000000-fcf82d4a96af79cb2bac | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Cytoplasm
- Membrane (predicted from logP)
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Biospecimen Locations | |
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Tissue Locations | |
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Pathways | |
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Normal Concentrations |
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Blood | Expected but not Quantified | Not Quantified | Not Available | Not Available | Normal | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | 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 | Not Available |
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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 | 104607 |
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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 | Not Available |
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