About 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 58118301) has the molecular formula C32H38N4O5
and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone |
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| PubChem CID | 58118301 |
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| Molecular Formula | C32H38N4O5 |
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| Molecular Weight | 558.68 g/mol |
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| Exact Mass | 558.28 |
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| IUPAC Name | 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone |
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| SMILES | Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccccc5)cc4)CC3)CC2)ccc1[N+](=O)[O-] |
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| InChI | InChI=1S/C32H38N4O5/c1-24-21-27(9-16-31(24)36(38)39)33-26-7-12-29(13-8-26)41-23-32(37)35-19-17-34(18-20-35)28-10-14-30(15-11-28)40-22-25-5-3-2-4-6-25/h2-6,9-11,14-16,21,26,29,33H,7-8,12-13,17-20,22-23H2,1H3 |
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| InChIKey | PPIUBQSSQQVOHD-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 97.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.68 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', '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-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone (CID 58118301) is 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone is Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccccc5)cc4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is PPIUBQSSQQVOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-24-21-27(9-16-31(24)36(38)39)33-26-7-12-29(13-8-26)41-23-32(37)35-19-17-34(18-20-35)28-10-14-30(15-11-28)40-22-25-5-3-2-4-6-25/h2-6,9-11,14-16,21,26,29,33H,7-8,12-13,17-20,22-23H2,1H3.
What are the key properties of 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone?
2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 558.68 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 58118301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).