About N-[1-tert-butyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
N-[1-tert-butyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 18379187) has the molecular formula C29H36N4O4
and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[1-tert-butyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.
Molecular Properties
| Compound Name | N-[1-tert-butyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide |
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| PubChem CID | 18379187 |
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| Molecular Formula | C29H36N4O4 |
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| Molecular Weight | 504.63 g/mol |
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| Exact Mass | 504.27 |
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| IUPAC Name | N-[1-tert-butyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide |
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| SMILES | Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(C)(C)C)CC3)cc2)c2ccccc2n1 |
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| InChI | InChI=1S/C29H36N4O4/c1-20-17-22(24-7-5-6-8-25(24)30-20)19-37-23-11-9-21(10-12-23)27(35)31-29(18-26(34)32-36)13-15-33(16-14-29)28(2,3)4/h5-12,17,36H,13-16,18-19H2,1-4H3,(H,31,35)(H,32,34) |
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| InChIKey | HBYOIHRPSQTDLO-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 103.79 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.63 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', '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-[1-tert-butyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The IUPAC name of N-[1-tert-butyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 18379187) is N-[1-tert-butyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.
What is the SMILES notation for N-[1-tert-butyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The canonical SMILES for N-[1-tert-butyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(C)(C)C)CC3)cc2)c2ccccc2n1.
What is the InChIKey of N-[1-tert-butyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The InChIKey is HBYOIHRPSQTDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-20-17-22(24-7-5-6-8-25(24)30-20)19-37-23-11-9-21(10-12-23)27(35)31-29(18-26(34)32-36)13-15-33(16-14-29)28(2,3)4/h5-12,17,36H,13-16,18-19H2,1-4H3,(H,31,35)(H,32,34).
What are the key properties of N-[1-tert-butyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
N-[1-tert-butyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 504.63 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-4-[2-(hydroxyamino)-2-oxoethyl]piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 18379187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).