About 1-(2-methoxyphenyl)-4-[[3-methoxy-4-[3-[1-[8-(4-propyltriazol-1-yl)octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine
1-(2-methoxyphenyl)-4-[[3-methoxy-4-[3-[1-[8-(4-propyltriazol-1-yl)octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine (PubChem CID 53364083) has the molecular formula C37H54N8O3
and a molecular weight of 658.89 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[[3-methoxy-4-[3-[1-[8-(4-propyltriazol-1-yl)octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine.
Molecular Properties
| Compound Name | 1-(2-methoxyphenyl)-4-[[3-methoxy-4-[3-[1-[8-(4-propyltriazol-1-yl)octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine |
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| PubChem CID | 53364083 |
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| Molecular Formula | C37H54N8O3 |
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| Molecular Weight | 658.89 g/mol |
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| Exact Mass | 658.43 |
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| IUPAC Name | 1-(2-methoxyphenyl)-4-[[3-methoxy-4-[3-[1-[8-(4-propyltriazol-1-yl)octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine |
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| SMILES | CCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1 |
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| InChI | InChI=1S/C37H54N8O3/c1-4-14-32-29-44(40-38-32)20-11-7-5-6-8-12-21-45-30-33(39-41-45)15-13-26-48-36-19-18-31(27-37(36)47-3)28-42-22-24-43(25-23-42)34-16-9-10-17-35(34)46-2/h9-10,16-19,27,29-30H,4-8,11-15,20-26,28H2,1-3H3 |
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| InChIKey | RRSNTPLBDRZYRF-UHFFFAOYSA-N |
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| XLogP | 6.21 |
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| TPSA | 95.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 658.89 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(2-methoxyphenyl)-4-[[3-methoxy-4-[3-[1-[8-(4-propyltriazol-1-yl)octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[[3-methoxy-4-[3-[1-[8-(4-propyltriazol-1-yl)octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine (CID 53364083) is 1-(2-methoxyphenyl)-4-[[3-methoxy-4-[3-[1-[8-(4-propyltriazol-1-yl)octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[[3-methoxy-4-[3-[1-[8-(4-propyltriazol-1-yl)octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[[3-methoxy-4-[3-[1-[8-(4-propyltriazol-1-yl)octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine is CCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[[3-methoxy-4-[3-[1-[8-(4-propyltriazol-1-yl)octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine?
The InChIKey is RRSNTPLBDRZYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N8O3/c1-4-14-32-29-44(40-38-32)20-11-7-5-6-8-12-21-45-30-33(39-41-45)15-13-26-48-36-19-18-31(27-37(36)47-3)28-42-22-24-43(25-23-42)34-16-9-10-17-35(34)46-2/h9-10,16-19,27,29-30H,4-8,11-15,20-26,28H2,1-3H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[[3-methoxy-4-[3-[1-[8-(4-propyltriazol-1-yl)octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine?
1-(2-methoxyphenyl)-4-[[3-methoxy-4-[3-[1-[8-(4-propyltriazol-1-yl)octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine has a molecular weight of 658.89 g/mol, XLogP of 6.21, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[[3-methoxy-4-[3-[1-[8-(4-propyltriazol-1-yl)octyl]triazol-4-yl]propoxy]phenyl]methyl]piperazine is sourced from PubChem (CID 53364083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).