About 4-butyl-1-methylpiperidine;1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine;1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine
4-butyl-1-methylpiperidine;1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine;1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine (PubChem CID 90824486) has the molecular formula C36H67N7
and a molecular weight of 597.98 g/mol. Its IUPAC name is 4-butyl-1-methylpiperidine;1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine;1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine.
Molecular Properties
| Compound Name | 4-butyl-1-methylpiperidine;1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine;1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine |
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| PubChem CID | 90824486 |
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| Molecular Formula | C36H67N7 |
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| Molecular Weight | 597.98 g/mol |
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| Exact Mass | 597.55 |
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| IUPAC Name | 4-butyl-1-methylpiperidine;1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine;1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine |
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| SMILES | CCCCC1CCN(C)CC1.Cc1cn(CCCC2CCN(C)CC2)cn1.Cc1cncn1CCCC1CCN(C)CC1 |
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| InChI | InChI=1S/2C13H23N3.C10H21N/c1-12-10-16(11-14-12)7-3-4-13-5-8-15(2)9-6-13;1-12-10-14-11-16(12)7-3-4-13-5-8-15(2)9-6-13;1-3-4-5-10-6-8-11(2)9-7-10/h2*10-11,13H,3-9H2,1-2H3;10H,3-9H2,1-2H3 |
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| InChIKey | WNSLXAHBAWMGGF-UHFFFAOYSA-N |
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| XLogP | 7.15 |
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| TPSA | 45.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.98 |
| LogP ≤ 5 | 7.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-butyl-1-methylpiperidine;1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine;1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine?
The IUPAC name of 4-butyl-1-methylpiperidine;1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine;1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine (CID 90824486) is 4-butyl-1-methylpiperidine;1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine;1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine.
What is the SMILES notation for 4-butyl-1-methylpiperidine;1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine;1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine?
The canonical SMILES for 4-butyl-1-methylpiperidine;1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine;1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine is CCCCC1CCN(C)CC1.Cc1cn(CCCC2CCN(C)CC2)cn1.Cc1cncn1CCCC1CCN(C)CC1.
What is the InChIKey of 4-butyl-1-methylpiperidine;1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine;1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine?
The InChIKey is WNSLXAHBAWMGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H23N3.C10H21N/c1-12-10-16(11-14-12)7-3-4-13-5-8-15(2)9-6-13;1-12-10-14-11-16(12)7-3-4-13-5-8-15(2)9-6-13;1-3-4-5-10-6-8-11(2)9-7-10/h2*10-11,13H,3-9H2,1-2H3;10H,3-9H2,1-2H3.
What are the key properties of 4-butyl-1-methylpiperidine;1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine;1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine?
4-butyl-1-methylpiperidine;1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine;1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine has a molecular weight of 597.98 g/mol, XLogP of 7.15, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-methylpiperidine;1-methyl-4-[3-(4-methylimidazol-1-yl)propyl]piperidine;1-methyl-4-[3-(5-methylimidazol-1-yl)propyl]piperidine is sourced from PubChem (CID 90824486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).