About 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide
2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide (PubChem CID 58118311) has the molecular formula C28H35N5O4
and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide.
Molecular Properties
| Compound Name | 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide |
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| PubChem CID | 58118311 |
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| Molecular Formula | C28H35N5O4 |
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| Molecular Weight | 505.62 g/mol |
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| Exact Mass | 505.27 |
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| IUPAC Name | 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide |
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| SMILES | Cc1cc(NC2CCC(OCC(=O)NC3CCN(c4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1C#N |
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| InChI | InChI=1S/C28H35N5O4/c1-19-15-24(4-3-21(19)17-29)30-22-5-8-26(9-6-22)37-18-28(34)31-23-11-13-32(14-12-23)25-7-10-27(33(35)36)20(2)16-25/h3-4,7,10,15-16,22-23,26,30H,5-6,8-9,11-14,18H2,1-2H3,(H,31,34) |
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| InChIKey | IFWTUNILGJGMOZ-UHFFFAOYSA-N |
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| XLogP | 4.61 |
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| TPSA | 120.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 505.62 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide (CID 58118311) is 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide is Cc1cc(NC2CCC(OCC(=O)NC3CCN(c4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1C#N.
What is the InChIKey of 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide?
The InChIKey is IFWTUNILGJGMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-19-15-24(4-3-21(19)17-29)30-22-5-8-26(9-6-22)37-18-28(34)31-23-11-13-32(14-12-23)25-7-10-27(33(35)36)20(2)16-25/h3-4,7,10,15-16,22-23,26,30H,5-6,8-9,11-14,18H2,1-2H3,(H,31,34).
What are the key properties of 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide?
2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide has a molecular weight of 505.62 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-3-methylanilino)cyclohexyl]oxy-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 58118311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).