About N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide (PubChem CID 89098323) has the molecular formula C25H33FN4O3
and a molecular weight of 456.56 g/mol. Its IUPAC name is N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide.
Molecular Properties
| Compound Name | N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide |
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| PubChem CID | 89098323 |
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| Molecular Formula | C25H33FN4O3 |
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| Molecular Weight | 456.56 g/mol |
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| Exact Mass | 456.25 |
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| IUPAC Name | N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide |
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| SMILES | [H]/N=C(\COC)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCNCC2)c(F)c1 |
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| InChI | InChI=1S/C25H33FN4O3/c1-16(2)20-12-21(24(32)13-23(20)31)17(3)30(25(27)15-33-4)19-6-5-18(22(26)11-19)14-29-9-7-28-8-10-29/h5-6,11-13,16,27-28,31-32H,3,7-10,14-15H2,1-2,4H3/b27-25+ |
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| InChIKey | UNZGKQHBVWRMJZ-IMVLJIQESA-N |
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| XLogP | 3.87 |
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| TPSA | 92.05 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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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 | 456.56 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 4 |
| 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-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide?
The IUPAC name of N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide (CID 89098323) is N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide.
What is the SMILES notation for N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide?
The canonical SMILES for N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide is [H]/N=C(\COC)N(C(=C)c1cc(C(C)C)c(O)cc1O)c1ccc(CN2CCNCC2)c(F)c1.
What is the InChIKey of N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide?
The InChIKey is UNZGKQHBVWRMJZ-IMVLJIQESA-N. The full InChI is InChI=1S/C25H33FN4O3/c1-16(2)20-12-21(24(32)13-23(20)31)17(3)30(25(27)15-33-4)19-6-5-18(22(26)11-19)14-29-9-7-28-8-10-29/h5-6,11-13,16,27-28,31-32H,3,7-10,14-15H2,1-2,4H3/b27-25+.
What are the key properties of N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide?
N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide has a molecular weight of 456.56 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-N-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-2-methoxyethanimidamide is sourced from PubChem (CID 89098323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).