About 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one (PubChem CID 58576631) has the molecular formula C28H37ClN4O5
and a molecular weight of 545.08 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one.
Molecular Properties
| Compound Name | 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one |
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| PubChem CID | 58576631 |
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| Molecular Formula | C28H37ClN4O5 |
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| Molecular Weight | 545.08 g/mol |
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| Exact Mass | 544.25 |
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| IUPAC Name | 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one |
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| SMILES | CC(C)COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(Cl)cc4)CC3)CC2)ccc1[N+](=O)[O-] |
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| InChI | InChI=1S/C28H37ClN4O5/c1-21(2)20-37-27-19-25(7-8-26(27)33(35)36)38-24-9-13-32(14-10-24)28(34)11-12-30-15-17-31(18-16-30)23-5-3-22(29)4-6-23/h3-8,19,21,24H,9-18,20H2,1-2H3 |
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| InChIKey | DVHYTCBKMGUXLC-UHFFFAOYSA-N |
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| XLogP | 4.87 |
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| TPSA | 88.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.08 |
| LogP ≤ 5 | 4.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'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 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one (CID 58576631) is 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one is CC(C)COc1cc(OC2CCN(C(=O)CCN3CCN(c4ccc(Cl)cc4)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?
The InChIKey is DVHYTCBKMGUXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O5/c1-21(2)20-37-27-19-25(7-8-26(27)33(35)36)38-24-9-13-32(14-10-24)28(34)11-12-30-15-17-31(18-16-30)23-5-3-22(29)4-6-23/h3-8,19,21,24H,9-18,20H2,1-2H3.
What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one?
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one has a molecular weight of 545.08 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-[4-[3-(2-methylpropoxy)-4-nitrophenoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).