About N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide
N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide (PubChem CID 23971066) has the molecular formula C28H34IN3O3
and a molecular weight of 587.50 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide.
Molecular Properties
| Compound Name | N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide |
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| PubChem CID | 23971066 |
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| Molecular Formula | C28H34IN3O3 |
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| Molecular Weight | 587.50 g/mol |
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| Exact Mass | 587.16 |
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| IUPAC Name | N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide |
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| SMILES | CC(C)(C)CC(=O)N(C1CCN(Cc2ccccc2)CC1)C1CC(=O)N(c2ccc(I)cc2)C1=O |
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| InChI | InChI=1S/C28H34IN3O3/c1-28(2,3)18-26(34)31(23-13-15-30(16-14-23)19-20-7-5-4-6-8-20)24-17-25(33)32(27(24)35)22-11-9-21(29)10-12-22/h4-12,23-24H,13-19H2,1-3H3 |
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| InChIKey | VNTHEQSXRGFUQQ-UHFFFAOYSA-N |
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| XLogP | 4.85 |
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| TPSA | 60.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 587.50 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide (CID 23971066) is N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)N(C1CCN(Cc2ccccc2)CC1)C1CC(=O)N(c2ccc(I)cc2)C1=O.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide?
The InChIKey is VNTHEQSXRGFUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34IN3O3/c1-28(2,3)18-26(34)31(23-13-15-30(16-14-23)19-20-7-5-4-6-8-20)24-17-25(33)32(27(24)35)22-11-9-21(29)10-12-22/h4-12,23-24H,13-19H2,1-3H3.
What are the key properties of N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide?
N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide has a molecular weight of 587.50 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23971066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).