About methyl N-[(Z)-1-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate
methyl N-[(Z)-1-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate (PubChem CID 145056629) has the molecular formula C21H27F3N4O2
and a molecular weight of 424.47 g/mol. Its IUPAC name is methyl N-[(Z)-1-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate.
Molecular Properties
| Compound Name | methyl N-[(Z)-1-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate |
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| PubChem CID | 145056629 |
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| Molecular Formula | C21H27F3N4O2 |
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| Molecular Weight | 424.47 g/mol |
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| Exact Mass | 424.21 |
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| IUPAC Name | methyl N-[(Z)-1-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate |
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| SMILES | [H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(OCCC=C)c(C(F)(F)F)c1)OC |
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| InChI | InChI=1S/C21H27F3N4O2/c1-4-6-12-30-18-10-9-14(13-15(18)21(22,23)24)16(5-2)27-19(29-3)17-8-7-11-28(17)20(25)26/h4-5,9-10,13,17H,1,6-8,11-12H2,2-3H3,(H3,25,26)/b16-5-,27-19- |
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| InChIKey | OMQFYNOIVTVXSE-VIIDZEHJSA-N |
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| XLogP | 4.42 |
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| TPSA | 83.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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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 | 424.47 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[(Z)-1-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate?
The IUPAC name of methyl N-[(Z)-1-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate (CID 145056629) is methyl N-[(Z)-1-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate.
What is the SMILES notation for methyl N-[(Z)-1-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate?
The canonical SMILES for methyl N-[(Z)-1-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate is [H]/N=C(\N)N1CCCC1/C(=N/C(=C\C)c1ccc(OCCC=C)c(C(F)(F)F)c1)OC.
What is the InChIKey of methyl N-[(Z)-1-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate?
The InChIKey is OMQFYNOIVTVXSE-VIIDZEHJSA-N. The full InChI is InChI=1S/C21H27F3N4O2/c1-4-6-12-30-18-10-9-14(13-15(18)21(22,23)24)16(5-2)27-19(29-3)17-8-7-11-28(17)20(25)26/h4-5,9-10,13,17H,1,6-8,11-12H2,2-3H3,(H3,25,26)/b16-5-,27-19-.
What are the key properties of methyl N-[(Z)-1-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate?
methyl N-[(Z)-1-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate has a molecular weight of 424.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-1-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-carbamimidoylpyrrolidine-2-carboximidate is sourced from PubChem (CID 145056629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).