About 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111616287) has the molecular formula C18H31F3IN5OS
and a molecular weight of 549.45 g/mol. Its IUPAC name is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
Molecular Properties
| Compound Name | 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide |
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| PubChem CID | 111616287 |
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| Molecular Formula | C18H31F3IN5OS |
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| Molecular Weight | 549.45 g/mol |
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| Exact Mass | 549.12 |
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| IUPAC Name | 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide |
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| SMILES | CCC(CC)C(CN/C(=N/C)NCc1nc(C(F)(F)F)cs1)N1CCOCC1.I |
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| InChI | InChI=1S/C18H30F3N5OS.HI/c1-4-13(5-2)14(26-6-8-27-9-7-26)10-23-17(22-3)24-11-16-25-15(12-28-16)18(19,20)21;/h12-14H,4-11H2,1-3H3,(H2,22,23,24);1H |
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| InChIKey | FSAIVRCDMNNTAX-UHFFFAOYSA-N |
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| XLogP | 3.58 |
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| TPSA | 61.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.45 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111616287) is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCC(CC)C(CN/C(=N/C)NCc1nc(C(F)(F)F)cs1)N1CCOCC1.I.
What is the InChIKey of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is FSAIVRCDMNNTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N5OS.HI/c1-4-13(5-2)14(26-6-8-27-9-7-26)10-23-17(22-3)24-11-16-25-15(12-28-16)18(19,20)21;/h12-14H,4-11H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 549.45 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111616287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).