About 2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 136510216) has the molecular formula C23H25FN4O3
and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.
Molecular Properties
| Compound Name | 2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide |
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| PubChem CID | 136510216 |
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| Molecular Formula | C23H25FN4O3 |
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| Molecular Weight | 424.48 g/mol |
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| Exact Mass | 424.19 |
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| IUPAC Name | 2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide |
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| SMILES | C=CCc1cccc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(F)cc3)CC2)c1O |
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| InChI | InChI=1S/C23H25FN4O3/c1-2-4-17-5-3-6-19(22(17)30)15-25-26-21(29)16-27-11-13-28(14-12-27)23(31)18-7-9-20(24)10-8-18/h2-3,5-10,15,30H,1,4,11-14,16H2,(H,26,29)/b25-15+ |
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| InChIKey | QJXMWQOMYXEJMI-MFKUBSTISA-N |
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| XLogP | 2.17 |
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| TPSA | 85.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 424.48 |
| LogP ≤ 5 | 2.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 136510216) is 2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cccc(/C=N/NC(=O)CN2CCN(C(=O)c3ccc(F)cc3)CC2)c1O.
What is the InChIKey of 2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The InChIKey is QJXMWQOMYXEJMI-MFKUBSTISA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-2-4-17-5-3-6-19(22(17)30)15-25-26-21(29)16-27-11-13-28(14-12-27)23(31)18-7-9-20(24)10-8-18/h2-3,5-10,15,30H,1,4,11-14,16H2,(H,26,29)/b25-15+.
What are the key properties of 2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 424.48 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136510216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).