About [4-(dimethylamino)piperidin-1-yl]-(4-nitrophenyl)methanone;N,N-dimethylpiperidin-4-amine;(4-nitrophenyl) formate
[4-(dimethylamino)piperidin-1-yl]-(4-nitrophenyl)methanone;N,N-dimethylpiperidin-4-amine;(4-nitrophenyl) formate (PubChem CID 159624619) has the molecular formula C28H40N6O7
and a molecular weight of 572.66 g/mol. Its IUPAC name is [4-(dimethylamino)piperidin-1-yl]-(4-nitrophenyl)methanone;N,N-dimethylpiperidin-4-amine;(4-nitrophenyl) formate.
Molecular Properties
| Compound Name | [4-(dimethylamino)piperidin-1-yl]-(4-nitrophenyl)methanone;N,N-dimethylpiperidin-4-amine;(4-nitrophenyl) formate |
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| PubChem CID | 159624619 |
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| Molecular Formula | C28H40N6O7 |
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| Molecular Weight | 572.66 g/mol |
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| Exact Mass | 572.30 |
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| IUPAC Name | [4-(dimethylamino)piperidin-1-yl]-(4-nitrophenyl)methanone;N,N-dimethylpiperidin-4-amine;(4-nitrophenyl) formate |
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| SMILES | CN(C)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.CN(C)C1CCNCC1.O=COc1ccc([N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C14H19N3O3.C7H16N2.C7H5NO4/c1-15(2)12-7-9-16(10-8-12)14(18)11-3-5-13(6-4-11)17(19)20;1-9(2)7-3-5-8-6-4-7;9-5-12-7-3-1-6(2-4-7)8(10)11/h3-6,12H,7-10H2,1-2H3;7-8H,3-6H2,1-2H3;1-5H |
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| InChIKey | MOICWQCTUWNFET-UHFFFAOYSA-N |
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| XLogP | 3.19 |
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| TPSA | 151.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 572.66 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', '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 [4-(dimethylamino)piperidin-1-yl]-(4-nitrophenyl)methanone;N,N-dimethylpiperidin-4-amine;(4-nitrophenyl) formate?
The IUPAC name of [4-(dimethylamino)piperidin-1-yl]-(4-nitrophenyl)methanone;N,N-dimethylpiperidin-4-amine;(4-nitrophenyl) formate (CID 159624619) is [4-(dimethylamino)piperidin-1-yl]-(4-nitrophenyl)methanone;N,N-dimethylpiperidin-4-amine;(4-nitrophenyl) formate.
What is the SMILES notation for [4-(dimethylamino)piperidin-1-yl]-(4-nitrophenyl)methanone;N,N-dimethylpiperidin-4-amine;(4-nitrophenyl) formate?
The canonical SMILES for [4-(dimethylamino)piperidin-1-yl]-(4-nitrophenyl)methanone;N,N-dimethylpiperidin-4-amine;(4-nitrophenyl) formate is CN(C)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.CN(C)C1CCNCC1.O=COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-(dimethylamino)piperidin-1-yl]-(4-nitrophenyl)methanone;N,N-dimethylpiperidin-4-amine;(4-nitrophenyl) formate?
The InChIKey is MOICWQCTUWNFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.C7H16N2.C7H5NO4/c1-15(2)12-7-9-16(10-8-12)14(18)11-3-5-13(6-4-11)17(19)20;1-9(2)7-3-5-8-6-4-7;9-5-12-7-3-1-6(2-4-7)8(10)11/h3-6,12H,7-10H2,1-2H3;7-8H,3-6H2,1-2H3;1-5H.
What are the key properties of [4-(dimethylamino)piperidin-1-yl]-(4-nitrophenyl)methanone;N,N-dimethylpiperidin-4-amine;(4-nitrophenyl) formate?
[4-(dimethylamino)piperidin-1-yl]-(4-nitrophenyl)methanone;N,N-dimethylpiperidin-4-amine;(4-nitrophenyl) formate has a molecular weight of 572.66 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)piperidin-1-yl]-(4-nitrophenyl)methanone;N,N-dimethylpiperidin-4-amine;(4-nitrophenyl) formate is sourced from PubChem (CID 159624619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).