About [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium
[2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium (PubChem CID 142804537) has the molecular formula C29H36FN4O3+
and a molecular weight of 507.63 g/mol. Its IUPAC name is [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium.
Molecular Properties
| Compound Name | [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium |
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| PubChem CID | 142804537 |
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| Molecular Formula | C29H36FN4O3+ |
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| Molecular Weight | 507.63 g/mol |
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| Exact Mass | 507.28 |
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| IUPAC Name | [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium |
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| SMILES | CO[NH2+]c1cc(C(=O)NO)ccc1N1CCN(CCCC(c2ccc(C)cc2)c2ccc(F)cc2)CC1 |
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| InChI | InChI=1S/C29H35FN4O3/c1-21-5-7-22(8-6-21)26(23-9-12-25(30)13-10-23)4-3-15-33-16-18-34(19-17-33)28-14-11-24(29(35)31-36)20-27(28)32-37-2/h5-14,20,26,32,36H,3-4,15-19H2,1-2H3,(H,31,35)/p+1 |
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| InChIKey | KKRGWCZYRCPZCF-UHFFFAOYSA-O |
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| XLogP | 3.74 |
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| TPSA | 81.65 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.63 |
| LogP ≤ 5 | 3.74 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium?
The IUPAC name of [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium (CID 142804537) is [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium.
What is the SMILES notation for [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium?
The canonical SMILES for [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium is CO[NH2+]c1cc(C(=O)NO)ccc1N1CCN(CCCC(c2ccc(C)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium?
The InChIKey is KKRGWCZYRCPZCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35FN4O3/c1-21-5-7-22(8-6-21)26(23-9-12-25(30)13-10-23)4-3-15-33-16-18-34(19-17-33)28-14-11-24(29(35)31-36)20-27(28)32-37-2/h5-14,20,26,32,36H,3-4,15-19H2,1-2H3,(H,31,35)/p+1.
What are the key properties of [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium?
[2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium has a molecular weight of 507.63 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(4-fluorophenyl)-4-(4-methylphenyl)butyl]piperazin-1-yl]-5-(hydroxycarbamoyl)phenyl]-methoxyazanium is sourced from PubChem (CID 142804537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).