N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide

C28H34IN3O3 — CID 23971066

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
• PubChem CID: 23971066
• Molecular Formula: C28H34IN3O3
• Molecular Weight: 587.50 g/mol
• Exact Mass: 587.16
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)N(C1CCN(Cc2ccccc2)CC1)C1CC(=O)N(c2ccc(I)cc2)C1=O
• 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
• InChIKey: VNTHEQSXRGFUQQ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 60.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).