About [(E)-4-(3-cyano-4-piperazin-1-ylanilino)-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-fluorophenyl)azanium
[(E)-4-(3-cyano-4-piperazin-1-ylanilino)-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-fluorophenyl)azanium (PubChem CID 142010248) has the molecular formula C22H24FN6O+
and a molecular weight of 407.47 g/mol. Its IUPAC name is [(E)-4-(3-cyano-4-piperazin-1-ylanilino)-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-fluorophenyl)azanium.
Molecular Properties
| Compound Name | [(E)-4-(3-cyano-4-piperazin-1-ylanilino)-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-fluorophenyl)azanium |
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| PubChem CID | 142010248 |
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| Molecular Formula | C22H24FN6O+ |
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| Molecular Weight | 407.47 g/mol |
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| Exact Mass | 407.20 |
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| IUPAC Name | [(E)-4-(3-cyano-4-piperazin-1-ylanilino)-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-fluorophenyl)azanium |
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| SMILES | [H]/N=C/C(C(=O)Nc1ccc(N2CCNCC2)c(C#N)c1)=C(/C)[NH2+]c1ccc(F)cc1 |
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| InChI | InChI=1S/C22H23FN6O/c1-15(27-18-4-2-17(23)3-5-18)20(14-25)22(30)28-19-6-7-21(16(12-19)13-24)29-10-8-26-9-11-29/h2-7,12,14,25-27H,8-11H2,1H3,(H,28,30)/p+1/b20-15+,25-14+ |
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| InChIKey | LOFQEHFSEIDDAY-WAWWMIJISA-O |
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| XLogP | 1.86 |
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| TPSA | 108.62 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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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 | 407.47 |
| LogP ≤ 5 | 1.86 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-4-(3-cyano-4-piperazin-1-ylanilino)-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-fluorophenyl)azanium?
The IUPAC name of [(E)-4-(3-cyano-4-piperazin-1-ylanilino)-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-fluorophenyl)azanium (CID 142010248) is [(E)-4-(3-cyano-4-piperazin-1-ylanilino)-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-fluorophenyl)azanium.
What is the SMILES notation for [(E)-4-(3-cyano-4-piperazin-1-ylanilino)-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-fluorophenyl)azanium?
The canonical SMILES for [(E)-4-(3-cyano-4-piperazin-1-ylanilino)-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-fluorophenyl)azanium is [H]/N=C/C(C(=O)Nc1ccc(N2CCNCC2)c(C#N)c1)=C(/C)[NH2+]c1ccc(F)cc1.
What is the InChIKey of [(E)-4-(3-cyano-4-piperazin-1-ylanilino)-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-fluorophenyl)azanium?
The InChIKey is LOFQEHFSEIDDAY-WAWWMIJISA-O. The full InChI is InChI=1S/C22H23FN6O/c1-15(27-18-4-2-17(23)3-5-18)20(14-25)22(30)28-19-6-7-21(16(12-19)13-24)29-10-8-26-9-11-29/h2-7,12,14,25-27H,8-11H2,1H3,(H,28,30)/p+1/b20-15+,25-14+.
What are the key properties of [(E)-4-(3-cyano-4-piperazin-1-ylanilino)-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-fluorophenyl)azanium?
[(E)-4-(3-cyano-4-piperazin-1-ylanilino)-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-fluorophenyl)azanium has a molecular weight of 407.47 g/mol, XLogP of 1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(3-cyano-4-piperazin-1-ylanilino)-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-fluorophenyl)azanium is sourced from PubChem (CID 142010248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).