About [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane
[3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane (PubChem CID 145324094) has the molecular formula C24H36ClFN4
and a molecular weight of 435.03 g/mol. Its IUPAC name is [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane.
Molecular Properties
| Compound Name | [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane |
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| PubChem CID | 145324094 |
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| Molecular Formula | C24H36ClFN4 |
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| Molecular Weight | 435.03 g/mol |
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| Exact Mass | 434.26 |
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| IUPAC Name | [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane |
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| SMILES | CC.[H]/N=C(/c1cc(F)c(CN2CCN/C2=C\C=C/CCC)c(Cl)c1)N1CCCCC1 |
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| InChI | InChI=1S/C22H30ClFN4.C2H6/c1-2-3-4-6-9-21-26-10-13-28(21)16-18-19(23)14-17(15-20(18)24)22(25)27-11-7-5-8-12-27;1-2/h4,6,9,14-15,25-26H,2-3,5,7-8,10-13,16H2,1H3;1-2H3/b6-4-,21-9+,25-22-; |
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| InChIKey | WCLYWDDXXGQABU-KICAOKJKSA-N |
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| XLogP | 5.92 |
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| TPSA | 42.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 435.03 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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 [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane?
The IUPAC name of [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane (CID 145324094) is [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane.
What is the SMILES notation for [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane?
The canonical SMILES for [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane is CC.[H]/N=C(/c1cc(F)c(CN2CCN/C2=C\C=C/CCC)c(Cl)c1)N1CCCCC1.
What is the InChIKey of [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane?
The InChIKey is WCLYWDDXXGQABU-KICAOKJKSA-N. The full InChI is InChI=1S/C22H30ClFN4.C2H6/c1-2-3-4-6-9-21-26-10-13-28(21)16-18-19(23)14-17(15-20(18)24)22(25)27-11-7-5-8-12-27;1-2/h4,6,9,14-15,25-26H,2-3,5,7-8,10-13,16H2,1H3;1-2H3/b6-4-,21-9+,25-22-;.
What are the key properties of [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane?
[3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane has a molecular weight of 435.03 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane is sourced from PubChem (CID 145324094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).