About [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone
[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 11488924) has the molecular formula C26H27Cl2N3O3
and a molecular weight of 500.43 g/mol. Its IUPAC name is [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone |
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| PubChem CID | 11488924 |
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| Molecular Formula | C26H27Cl2N3O3 |
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| Molecular Weight | 500.43 g/mol |
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| Exact Mass | 499.14 |
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| IUPAC Name | [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone |
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| SMILES | Cc1ccc(C(=O)N2CCN(Cc3cc[n+]([O-])cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl |
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| InChI | InChI=1S/C26H27Cl2N3O3/c1-19-2-3-22(16-25(19)34-15-8-21-4-5-23(27)17-24(21)28)26(32)30-13-11-29(12-14-30)18-20-6-9-31(33)10-7-20/h2-7,9-10,16-17H,8,11-15,18H2,1H3 |
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| InChIKey | LNTOCGWTOIGILZ-UHFFFAOYSA-N |
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| XLogP | 4.51 |
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| TPSA | 59.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.43 |
| LogP ≤ 5 | 4.51 |
| 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 [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone (CID 11488924) is [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(Cc3cc[n+]([O-])cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.
What is the InChIKey of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is LNTOCGWTOIGILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3/c1-19-2-3-22(16-25(19)34-15-8-21-4-5-23(27)17-24(21)28)26(32)30-13-11-29(12-14-30)18-20-6-9-31(33)10-7-20/h2-7,9-10,16-17H,8,11-15,18H2,1H3.
What are the key properties of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone?
[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 500.43 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11488924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).