About N-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide
N-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide (PubChem CID 89098327) has the molecular formula C26H35FN4O3
and a molecular weight of 470.59 g/mol. Its IUPAC name is N-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide.
Molecular Properties
| Compound Name | N-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide |
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| PubChem CID | 89098327 |
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| Molecular Formula | C26H35FN4O3 |
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| Molecular Weight | 470.59 g/mol |
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| Exact Mass | 470.27 |
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| IUPAC Name | N-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide |
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| SMILES | [H]/N=C(\COC)N(C(=C)c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCNCC2)cc1F |
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| InChI | InChI=1S/C26H35FN4O3/c1-17(2)20-13-21(24(32)14-25(20)34-5)18(3)31(26(28)16-33-4)23-7-6-19(12-22(23)27)15-30-10-8-29-9-11-30/h6-7,12-14,17,28-29,32H,3,8-11,15-16H2,1-2,4-5H3/b28-26+ |
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| InChIKey | GZUAZJKQOZPUJD-BYCLXTJYSA-N |
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| XLogP | 4.17 |
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| TPSA | 81.05 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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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 | 470.59 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'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 N-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide?
The IUPAC name of N-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide (CID 89098327) is N-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide.
What is the SMILES notation for N-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide?
The canonical SMILES for N-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide is [H]/N=C(\COC)N(C(=C)c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCNCC2)cc1F.
What is the InChIKey of N-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide?
The InChIKey is GZUAZJKQOZPUJD-BYCLXTJYSA-N. The full InChI is InChI=1S/C26H35FN4O3/c1-17(2)20-13-21(24(32)14-25(20)34-5)18(3)31(26(28)16-33-4)23-7-6-19(12-22(23)27)15-30-10-8-29-9-11-30/h6-7,12-14,17,28-29,32H,3,8-11,15-16H2,1-2,4-5H3/b28-26+.
What are the key properties of N-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide?
N-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide has a molecular weight of 470.59 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(piperazin-1-ylmethyl)phenyl]-N-[1-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)ethenyl]-2-methoxyethanimidamide is sourced from PubChem (CID 89098327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).