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 22:11:54 UTC |
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Update Date | 2021-09-26 23:17:06 UTC |
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HMDB ID | HMDB0259534 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,3-Bis(4-(imidazolin-2-yl)-2-methoxyphenoxy)propane |
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Description | 2-(4-{3-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenoxy]propoxy}-3-methoxyphenyl)-4,5-dihydro-1H-imidazole belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 2-(4-{3-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenoxy]propoxy}-3-methoxyphenyl)-4,5-dihydro-1H-imidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-bis(4-(imidazolin-2-yl)-2-methoxyphenoxy)propane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Bis(4-(imidazolin-2-yl)-2-methoxyphenoxy)propane 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=C(OCCCOC2=C(OC)C=C(C=C2)C2=NCCN2)C=CC(=C1)C1=NCCN1 InChI=1S/C23H28N4O4/c1-28-20-14-16(22-24-8-9-25-22)4-6-18(20)30-12-3-13-31-19-7-5-17(15-21(19)29-2)23-26-10-11-27-23/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,25)(H,26,27) |
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Synonyms | Value | Source |
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1,3-DIMPP | MeSH | 1,3-Di(4-imidazolino-2-methoxyphenoxy)propane lactate | MeSH | 1,3-Di-(4-imidazolino-2-methoxyphenoxy)propane | MeSH | DMP Lactate | MeSH |
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Chemical Formula | C23H28N4O4 |
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Average Molecular Weight | 424.501 |
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Monoisotopic Molecular Weight | 424.211055398 |
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IUPAC Name | 2-(4-{3-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenoxy]propoxy}-3-methoxyphenyl)-4,5-dihydro-1H-imidazole |
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Traditional Name | 2-(4-{3-[4-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxyphenoxy]propoxy}-3-methoxyphenyl)-4,5-dihydro-1H-imidazole |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OCCCOC2=C(OC)C=C(C=C2)C2=NCCN2)C=CC(=C1)C1=NCCN1 |
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InChI Identifier | InChI=1S/C23H28N4O4/c1-28-20-14-16(22-24-8-9-25-22)4-6-18(20)30-12-3-13-31-19-7-5-17(15-21(19)29-2)23-26-10-11-27-23/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,25)(H,26,27) |
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InChI Key | LFHGPTOVDLGVSE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Anisoles |
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Direct Parent | Anisoles |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Anisole
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Imidolactam
- 2-imidazoline
- Amidine
- Carboxylic acid amidine
- Ether
- Carboximidamide
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Azacycle
- Organoheterocyclic compound
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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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1,3-Bis(4-(imidazolin-2-yl)-2-methoxyphenoxy)propane,1TMS,isomer #1 | COC1=CC(C2=NCCN2)=CC=C1OCCCOC1=CC=C(C2=NCCN2[Si](C)(C)C)C=C1OC | 4058.0 | Semi standard non polar | 33892256 | 1,3-Bis(4-(imidazolin-2-yl)-2-methoxyphenoxy)propane,1TMS,isomer #1 | COC1=CC(C2=NCCN2)=CC=C1OCCCOC1=CC=C(C2=NCCN2[Si](C)(C)C)C=C1OC | 3808.0 | Standard non polar | 33892256 | 1,3-Bis(4-(imidazolin-2-yl)-2-methoxyphenoxy)propane,1TMS,isomer #1 | COC1=CC(C2=NCCN2)=CC=C1OCCCOC1=CC=C(C2=NCCN2[Si](C)(C)C)C=C1OC | 5997.0 | Standard polar | 33892256 | 1,3-Bis(4-(imidazolin-2-yl)-2-methoxyphenoxy)propane,2TMS,isomer #1 | COC1=CC(C2=NCCN2[Si](C)(C)C)=CC=C1OCCCOC1=CC=C(C2=NCCN2[Si](C)(C)C)C=C1OC | 4058.5 | Semi standard non polar | 33892256 | 1,3-Bis(4-(imidazolin-2-yl)-2-methoxyphenoxy)propane,2TMS,isomer #1 | COC1=CC(C2=NCCN2[Si](C)(C)C)=CC=C1OCCCOC1=CC=C(C2=NCCN2[Si](C)(C)C)C=C1OC | 3784.4 | Standard non polar | 33892256 | 1,3-Bis(4-(imidazolin-2-yl)-2-methoxyphenoxy)propane,2TMS,isomer #1 | COC1=CC(C2=NCCN2[Si](C)(C)C)=CC=C1OCCCOC1=CC=C(C2=NCCN2[Si](C)(C)C)C=C1OC | 5521.5 | Standard polar | 33892256 | 1,3-Bis(4-(imidazolin-2-yl)-2-methoxyphenoxy)propane,1TBDMS,isomer #1 | COC1=CC(C2=NCCN2)=CC=C1OCCCOC1=CC=C(C2=NCCN2[Si](C)(C)C(C)(C)C)C=C1OC | 4288.5 | Semi standard non polar | 33892256 | 1,3-Bis(4-(imidazolin-2-yl)-2-methoxyphenoxy)propane,1TBDMS,isomer #1 | COC1=CC(C2=NCCN2)=CC=C1OCCCOC1=CC=C(C2=NCCN2[Si](C)(C)C(C)(C)C)C=C1OC | 3983.8 | Standard non polar | 33892256 | 1,3-Bis(4-(imidazolin-2-yl)-2-methoxyphenoxy)propane,1TBDMS,isomer #1 | COC1=CC(C2=NCCN2)=CC=C1OCCCOC1=CC=C(C2=NCCN2[Si](C)(C)C(C)(C)C)C=C1OC | 6058.3 | Standard polar | 33892256 | 1,3-Bis(4-(imidazolin-2-yl)-2-methoxyphenoxy)propane,2TBDMS,isomer #1 | COC1=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=CC=C1OCCCOC1=CC=C(C2=NCCN2[Si](C)(C)C(C)(C)C)C=C1OC | 4459.3 | Semi standard non polar | 33892256 | 1,3-Bis(4-(imidazolin-2-yl)-2-methoxyphenoxy)propane,2TBDMS,isomer #1 | COC1=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=CC=C1OCCCOC1=CC=C(C2=NCCN2[Si](C)(C)C(C)(C)C)C=C1OC | 4101.6 | Standard non polar | 33892256 | 1,3-Bis(4-(imidazolin-2-yl)-2-methoxyphenoxy)propane,2TBDMS,isomer #1 | COC1=CC(C2=NCCN2[Si](C)(C)C(C)(C)C)=CC=C1OCCCOC1=CC=C(C2=NCCN2[Si](C)(C)C(C)(C)C)C=C1OC | 5546.2 | Standard polar | 33892256 |
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