About (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutan-2-amine
(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutan-2-amine (PubChem CID 58457459) has the molecular formula C26H48ClN3
and a molecular weight of 438.14 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutan-2-amine.
Molecular Properties
| Compound Name | (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutan-2-amine |
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| PubChem CID | 58457459 |
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| Molecular Formula | C26H48ClN3 |
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| Molecular Weight | 438.14 g/mol |
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| Exact Mass | 437.35 |
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| IUPAC Name | (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutan-2-amine |
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| SMILES | CCN1CCC(CN[C@@H](CN2CCC(C3=CCC(Cl)CC3)C(C)(C)C2)C(C)C)CC1 |
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| InChI | InChI=1S/C26H48ClN3/c1-6-29-14-11-21(12-15-29)17-28-25(20(2)3)18-30-16-13-24(26(4,5)19-30)22-7-9-23(27)10-8-22/h7,20-21,23-25,28H,6,8-19H2,1-5H3/t23?,24?,25-/m0/s1 |
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| InChIKey | IPVIQHZOXSXHRB-STEQJIOHSA-N |
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| XLogP | 5.40 |
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| TPSA | 18.51 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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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 | 438.14 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutan-2-amine (CID 58457459) is (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutan-2-amine is CCN1CCC(CN[C@@H](CN2CCC(C3=CCC(Cl)CC3)C(C)(C)C2)C(C)C)CC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutan-2-amine?
The InChIKey is IPVIQHZOXSXHRB-STEQJIOHSA-N. The full InChI is InChI=1S/C26H48ClN3/c1-6-29-14-11-21(12-15-29)17-28-25(20(2)3)18-30-16-13-24(26(4,5)19-30)22-7-9-23(27)10-8-22/h7,20-21,23-25,28H,6,8-19H2,1-5H3/t23?,24?,25-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutan-2-amine?
(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutan-2-amine has a molecular weight of 438.14 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[(1-ethylpiperidin-4-yl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).