About but-1-ene;6-[[4-[1-[3-(2-methylphenyl)pyrrolidin-1-yl]ethenyl]phenyl]methyl]-2,3-dihydropyridine
but-1-ene;6-[[4-[1-[3-(2-methylphenyl)pyrrolidin-1-yl]ethenyl]phenyl]methyl]-2,3-dihydropyridine (PubChem CID 143232468) has the molecular formula C29H36N2
and a molecular weight of 412.62 g/mol. Its IUPAC name is but-1-ene;6-[[4-[1-[3-(2-methylphenyl)pyrrolidin-1-yl]ethenyl]phenyl]methyl]-2,3-dihydropyridine.
Molecular Properties
| Compound Name | but-1-ene;6-[[4-[1-[3-(2-methylphenyl)pyrrolidin-1-yl]ethenyl]phenyl]methyl]-2,3-dihydropyridine |
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| PubChem CID | 143232468 |
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| Molecular Formula | C29H36N2 |
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| Molecular Weight | 412.62 g/mol |
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| Exact Mass | 412.29 |
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| IUPAC Name | but-1-ene;6-[[4-[1-[3-(2-methylphenyl)pyrrolidin-1-yl]ethenyl]phenyl]methyl]-2,3-dihydropyridine |
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| SMILES | C=C(c1ccc(CC2=NCCC=C2)cc1)N1CCC(c2ccccc2C)C1.C=CCC |
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| InChI | InChI=1S/C25H28N2.C4H8/c1-19-7-3-4-9-25(19)23-14-16-27(18-23)20(2)22-12-10-21(11-13-22)17-24-8-5-6-15-26-24;1-3-4-2/h3-5,7-13,23H,2,6,14-18H2,1H3;3H,1,4H2,2H3 |
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| InChIKey | VKLFNGGCCXRJSW-UHFFFAOYSA-N |
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| XLogP | 6.98 |
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| TPSA | 15.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 412.62 |
| LogP ≤ 5 | 6.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of but-1-ene;6-[[4-[1-[3-(2-methylphenyl)pyrrolidin-1-yl]ethenyl]phenyl]methyl]-2,3-dihydropyridine?
The IUPAC name of but-1-ene;6-[[4-[1-[3-(2-methylphenyl)pyrrolidin-1-yl]ethenyl]phenyl]methyl]-2,3-dihydropyridine (CID 143232468) is but-1-ene;6-[[4-[1-[3-(2-methylphenyl)pyrrolidin-1-yl]ethenyl]phenyl]methyl]-2,3-dihydropyridine.
What is the SMILES notation for but-1-ene;6-[[4-[1-[3-(2-methylphenyl)pyrrolidin-1-yl]ethenyl]phenyl]methyl]-2,3-dihydropyridine?
The canonical SMILES for but-1-ene;6-[[4-[1-[3-(2-methylphenyl)pyrrolidin-1-yl]ethenyl]phenyl]methyl]-2,3-dihydropyridine is C=C(c1ccc(CC2=NCCC=C2)cc1)N1CCC(c2ccccc2C)C1.C=CCC.
What is the InChIKey of but-1-ene;6-[[4-[1-[3-(2-methylphenyl)pyrrolidin-1-yl]ethenyl]phenyl]methyl]-2,3-dihydropyridine?
The InChIKey is VKLFNGGCCXRJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2.C4H8/c1-19-7-3-4-9-25(19)23-14-16-27(18-23)20(2)22-12-10-21(11-13-22)17-24-8-5-6-15-26-24;1-3-4-2/h3-5,7-13,23H,2,6,14-18H2,1H3;3H,1,4H2,2H3.
What are the key properties of but-1-ene;6-[[4-[1-[3-(2-methylphenyl)pyrrolidin-1-yl]ethenyl]phenyl]methyl]-2,3-dihydropyridine?
but-1-ene;6-[[4-[1-[3-(2-methylphenyl)pyrrolidin-1-yl]ethenyl]phenyl]methyl]-2,3-dihydropyridine has a molecular weight of 412.62 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;6-[[4-[1-[3-(2-methylphenyl)pyrrolidin-1-yl]ethenyl]phenyl]methyl]-2,3-dihydropyridine is sourced from PubChem (CID 143232468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).