About 1-(2-methylpropyl)-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-(2-methylpropyl)-4-propan-2-ylpiperazine;1-(2-methylpropyl)-4-propan-2-ylpiperidine
1-(2-methylpropyl)-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-(2-methylpropyl)-4-propan-2-ylpiperazine;1-(2-methylpropyl)-4-propan-2-ylpiperidine (PubChem CID 159998089) has the molecular formula C35H72N4
and a molecular weight of 548.99 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-(2-methylpropyl)-4-propan-2-ylpiperazine;1-(2-methylpropyl)-4-propan-2-ylpiperidine.
Molecular Properties
| Compound Name | 1-(2-methylpropyl)-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-(2-methylpropyl)-4-propan-2-ylpiperazine;1-(2-methylpropyl)-4-propan-2-ylpiperidine |
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| PubChem CID | 159998089 |
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| Molecular Formula | C35H72N4 |
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| Molecular Weight | 548.99 g/mol |
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| Exact Mass | 548.58 |
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| IUPAC Name | 1-(2-methylpropyl)-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-(2-methylpropyl)-4-propan-2-ylpiperazine;1-(2-methylpropyl)-4-propan-2-ylpiperidine |
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| SMILES | CC(C)CN1CC=C(C(C)C)CC1.CC(C)CN1CCC(C(C)C)CC1.CC(C)CN1CCN(C(C)C)CC1 |
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| InChI | InChI=1S/C12H25N.C12H23N.C11H24N2/c2*1-10(2)9-13-7-5-12(6-8-13)11(3)4;1-10(2)9-12-5-7-13(8-6-12)11(3)4/h10-12H,5-9H2,1-4H3;5,10-11H,6-9H2,1-4H3;10-11H,5-9H2,1-4H3 |
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| InChIKey | OHUNZHIWJDGEPF-UHFFFAOYSA-N |
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| XLogP | 7.61 |
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| TPSA | 12.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.99 |
| LogP ≤ 5 | 7.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 1-(2-methylpropyl)-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-(2-methylpropyl)-4-propan-2-ylpiperazine;1-(2-methylpropyl)-4-propan-2-ylpiperidine?
The IUPAC name of 1-(2-methylpropyl)-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-(2-methylpropyl)-4-propan-2-ylpiperazine;1-(2-methylpropyl)-4-propan-2-ylpiperidine (CID 159998089) is 1-(2-methylpropyl)-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-(2-methylpropyl)-4-propan-2-ylpiperazine;1-(2-methylpropyl)-4-propan-2-ylpiperidine.
What is the SMILES notation for 1-(2-methylpropyl)-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-(2-methylpropyl)-4-propan-2-ylpiperazine;1-(2-methylpropyl)-4-propan-2-ylpiperidine?
The canonical SMILES for 1-(2-methylpropyl)-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-(2-methylpropyl)-4-propan-2-ylpiperazine;1-(2-methylpropyl)-4-propan-2-ylpiperidine is CC(C)CN1CC=C(C(C)C)CC1.CC(C)CN1CCC(C(C)C)CC1.CC(C)CN1CCN(C(C)C)CC1.
What is the InChIKey of 1-(2-methylpropyl)-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-(2-methylpropyl)-4-propan-2-ylpiperazine;1-(2-methylpropyl)-4-propan-2-ylpiperidine?
The InChIKey is OHUNZHIWJDGEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.C12H23N.C11H24N2/c2*1-10(2)9-13-7-5-12(6-8-13)11(3)4;1-10(2)9-12-5-7-13(8-6-12)11(3)4/h10-12H,5-9H2,1-4H3;5,10-11H,6-9H2,1-4H3;10-11H,5-9H2,1-4H3.
What are the key properties of 1-(2-methylpropyl)-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-(2-methylpropyl)-4-propan-2-ylpiperazine;1-(2-methylpropyl)-4-propan-2-ylpiperidine?
1-(2-methylpropyl)-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-(2-methylpropyl)-4-propan-2-ylpiperazine;1-(2-methylpropyl)-4-propan-2-ylpiperidine has a molecular weight of 548.99 g/mol, XLogP of 7.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-(2-methylpropyl)-4-propan-2-ylpiperazine;1-(2-methylpropyl)-4-propan-2-ylpiperidine is sourced from PubChem (CID 159998089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).