About 1-[4-[1-(7-phenoxyheptyl)piperidin-4-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride
1-[4-[1-(7-phenoxyheptyl)piperidin-4-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride (PubChem CID 155561755) has the molecular formula C31H47Cl2F3N4O
and a molecular weight of 619.64 g/mol. Its IUPAC name is 1-[4-[1-(7-phenoxyheptyl)piperidin-4-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride.
Molecular Properties
| Compound Name | 1-[4-[1-(7-phenoxyheptyl)piperidin-4-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride |
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| PubChem CID | 155561755 |
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| Molecular Formula | C31H47Cl2F3N4O |
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| Molecular Weight | 619.64 g/mol |
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| Exact Mass | 618.31 |
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| IUPAC Name | 1-[4-[1-(7-phenoxyheptyl)piperidin-4-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride |
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| SMILES | Cl.Cl.[H]/N=C(\N)N(CCCCC1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C31H45F3N4O.2ClH/c32-31(33,34)28-16-14-27(15-17-28)25-38(30(35)36)21-9-7-11-26-18-22-37(23-19-26)20-8-2-1-3-10-24-39-29-12-5-4-6-13-29;;/h4-6,12-17,26H,1-3,7-11,18-25H2,(H3,35,36);2*1H |
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| InChIKey | PYPYIYXCRHITKE-UHFFFAOYSA-N |
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| XLogP | 8.16 |
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| TPSA | 65.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 619.64 |
| LogP ≤ 5 | 8.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[1-(7-phenoxyheptyl)piperidin-4-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride?
The IUPAC name of 1-[4-[1-(7-phenoxyheptyl)piperidin-4-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride (CID 155561755) is 1-[4-[1-(7-phenoxyheptyl)piperidin-4-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride.
What is the SMILES notation for 1-[4-[1-(7-phenoxyheptyl)piperidin-4-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride?
The canonical SMILES for 1-[4-[1-(7-phenoxyheptyl)piperidin-4-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride is Cl.Cl.[H]/N=C(\N)N(CCCCC1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[1-(7-phenoxyheptyl)piperidin-4-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride?
The InChIKey is PYPYIYXCRHITKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F3N4O.2ClH/c32-31(33,34)28-16-14-27(15-17-28)25-38(30(35)36)21-9-7-11-26-18-22-37(23-19-26)20-8-2-1-3-10-24-39-29-12-5-4-6-13-29;;/h4-6,12-17,26H,1-3,7-11,18-25H2,(H3,35,36);2*1H.
What are the key properties of 1-[4-[1-(7-phenoxyheptyl)piperidin-4-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride?
1-[4-[1-(7-phenoxyheptyl)piperidin-4-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride has a molecular weight of 619.64 g/mol, XLogP of 8.16, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(7-phenoxyheptyl)piperidin-4-yl]butyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride is sourced from PubChem (CID 155561755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).