About N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide
N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide (PubChem CID 130330053) has the molecular formula C25H20FN5O2
and a molecular weight of 441.47 g/mol. Its IUPAC name is N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide.
Molecular Properties
| Compound Name | N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide |
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| PubChem CID | 130330053 |
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| Molecular Formula | C25H20FN5O2 |
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| Molecular Weight | 441.47 g/mol |
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| Exact Mass | 441.16 |
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| IUPAC Name | N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide |
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| SMILES | C=N/C=N\N(C)c1ccc(CN2Cc3cccc(Oc4c(F)cccc4C#N)c3C2=O)cc1 |
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| InChI | InChI=1S/C25H20FN5O2/c1-28-16-29-30(2)20-11-9-17(10-12-20)14-31-15-19-6-4-8-22(23(19)25(31)32)33-24-18(13-27)5-3-7-21(24)26/h3-12,16H,1,14-15H2,2H3/b29-16- |
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| InChIKey | JURJWWOWNZMGME-MWLSYYOVSA-N |
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| XLogP | 4.73 |
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| TPSA | 81.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 441.47 |
| LogP ≤ 5 | 4.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide?
The IUPAC name of N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide (CID 130330053) is N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide.
What is the SMILES notation for N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide?
The canonical SMILES for N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide is C=N/C=N\N(C)c1ccc(CN2Cc3cccc(Oc4c(F)cccc4C#N)c3C2=O)cc1.
What is the InChIKey of N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide?
The InChIKey is JURJWWOWNZMGME-MWLSYYOVSA-N. The full InChI is InChI=1S/C25H20FN5O2/c1-28-16-29-30(2)20-11-9-17(10-12-20)14-31-15-19-6-4-8-22(23(19)25(31)32)33-24-18(13-27)5-3-7-21(24)26/h3-12,16H,1,14-15H2,2H3/b29-16-.
What are the key properties of N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide?
N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide has a molecular weight of 441.47 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[4-(2-cyano-6-fluorophenoxy)-3-oxo-1H-isoindol-2-yl]methyl]-N-methylanilino]-N-methylidenemethanimidamide is sourced from PubChem (CID 130330053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).