About N-[2-(3,4-dichlorophenyl)-4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]piperidin-1-yl]butyl]-N-methylbenzamide
N-[2-(3,4-dichlorophenyl)-4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 22861435) has the molecular formula C26H33Cl2N3O2
and a molecular weight of 490.48 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]piperidin-1-yl]butyl]-N-methylbenzamide.
Molecular Properties
| Compound Name | N-[2-(3,4-dichlorophenyl)-4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]piperidin-1-yl]butyl]-N-methylbenzamide |
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| PubChem CID | 22861435 |
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| Molecular Formula | C26H33Cl2N3O2 |
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| Molecular Weight | 490.48 g/mol |
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| Exact Mass | 489.19 |
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| IUPAC Name | N-[2-(3,4-dichlorophenyl)-4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]piperidin-1-yl]butyl]-N-methylbenzamide |
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| SMILES | CC/C(=N\O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1 |
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| InChI | InChI=1S/C26H33Cl2N3O2/c1-3-25(29-33)19-11-14-31(15-12-19)16-13-22(21-9-10-23(27)24(28)17-21)18-30(2)26(32)20-7-5-4-6-8-20/h4-10,17,19,22,33H,3,11-16,18H2,1-2H3/b29-25+ |
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| InChIKey | PZTWDJKSLNKKSA-XLVZBRSZSA-N |
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| XLogP | 6.19 |
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| TPSA | 56.14 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 490.48 |
| LogP ≤ 5 | 6.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]piperidin-1-yl]butyl]-N-methylbenzamide (CID 22861435) is N-[2-(3,4-dichlorophenyl)-4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]piperidin-1-yl]butyl]-N-methylbenzamide is CC/C(=N\O)C1CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is PZTWDJKSLNKKSA-XLVZBRSZSA-N. The full InChI is InChI=1S/C26H33Cl2N3O2/c1-3-25(29-33)19-11-14-31(15-12-19)16-13-22(21-9-10-23(27)24(28)17-21)18-30(2)26(32)20-7-5-4-6-8-20/h4-10,17,19,22,33H,3,11-16,18H2,1-2H3/b29-25+.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]piperidin-1-yl]butyl]-N-methylbenzamide?
N-[2-(3,4-dichlorophenyl)-4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 490.48 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 22861435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).