About N-(4-methylphenyl)-N-[1-[2-[1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide
N-(4-methylphenyl)-N-[1-[2-[1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide (PubChem CID 10118965) has the molecular formula C31H45N3O4
and a molecular weight of 523.72 g/mol. Its IUPAC name is N-(4-methylphenyl)-N-[1-[2-[1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide.
Molecular Properties
| Compound Name | N-(4-methylphenyl)-N-[1-[2-[1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide |
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| PubChem CID | 10118965 |
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| Molecular Formula | C31H45N3O4 |
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| Molecular Weight | 523.72 g/mol |
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| Exact Mass | 523.34 |
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| IUPAC Name | N-(4-methylphenyl)-N-[1-[2-[1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide |
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| SMILES | Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CC(=O)NOC(C)(C)C)CCCCC3)CC2)cc1 |
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| InChI | InChI=1S/C31H45N3O4/c1-24-10-12-25(13-11-24)34(29(36)27-9-8-22-37-27)26-14-19-33(20-15-26)21-18-31(16-6-5-7-17-31)23-28(35)32-38-30(2,3)4/h8-13,22,26H,5-7,14-21,23H2,1-4H3,(H,32,35) |
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| InChIKey | LTRXHNHLHKQCLC-UHFFFAOYSA-N |
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| XLogP | 6.28 |
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| TPSA | 75.02 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 523.72 |
| LogP ≤ 5 | 6.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-methylphenyl)-N-[1-[2-[1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide?
The IUPAC name of N-(4-methylphenyl)-N-[1-[2-[1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide (CID 10118965) is N-(4-methylphenyl)-N-[1-[2-[1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-N-[1-[2-[1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-N-[1-[2-[1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide is Cc1ccc(N(C(=O)c2ccco2)C2CCN(CCC3(CC(=O)NOC(C)(C)C)CCCCC3)CC2)cc1.
What is the InChIKey of N-(4-methylphenyl)-N-[1-[2-[1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide?
The InChIKey is LTRXHNHLHKQCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-24-10-12-25(13-11-24)34(29(36)27-9-8-22-37-27)26-14-19-33(20-15-26)21-18-31(16-6-5-7-17-31)23-28(35)32-38-30(2,3)4/h8-13,22,26H,5-7,14-21,23H2,1-4H3,(H,32,35).
What are the key properties of N-(4-methylphenyl)-N-[1-[2-[1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide?
N-(4-methylphenyl)-N-[1-[2-[1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide has a molecular weight of 523.72 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-N-[1-[2-[1-[2-[(2-methylpropan-2-yl)oxyamino]-2-oxoethyl]cyclohexyl]ethyl]piperidin-4-yl]furan-2-carboxamide is sourced from PubChem (CID 10118965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).