About [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone
[4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone (PubChem CID 3008902) has the molecular formula C32H40N4O2
and a molecular weight of 512.70 g/mol. Its IUPAC name is [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone.
Molecular Properties
| Compound Name | [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone |
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| PubChem CID | 3008902 |
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| Molecular Formula | C32H40N4O2 |
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| Molecular Weight | 512.70 g/mol |
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| Exact Mass | 512.32 |
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| IUPAC Name | [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone |
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| SMILES | Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1 |
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| InChI | InChI=1S/C32H40N4O2/c1-25-14-21-36(38)26(2)30(25)31(37)33-22-17-32(3,18-23-33)34-19-15-29(16-20-34)35(28-12-8-5-9-13-28)24-27-10-6-4-7-11-27/h4-14,21,29H,15-20,22-24H2,1-3H3 |
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| InChIKey | YFEPUDFZMYDTMF-UHFFFAOYSA-N |
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| XLogP | 5.10 |
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| TPSA | 53.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.70 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone?
The IUPAC name of [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone (CID 3008902) is [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone.
What is the SMILES notation for [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone?
The canonical SMILES for [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone is Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3ccccc3)CC2)CC1.
What is the InChIKey of [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone?
The InChIKey is YFEPUDFZMYDTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2/c1-25-14-21-36(38)26(2)30(25)31(37)33-22-17-32(3,18-23-33)34-19-15-29(16-20-34)35(28-12-8-5-9-13-28)24-27-10-6-4-7-11-27/h4-14,21,29H,15-20,22-24H2,1-3H3.
What are the key properties of [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone?
[4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone has a molecular weight of 512.70 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)methanone is sourced from PubChem (CID 3008902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).