Butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate

C₂₅H₃₆N₄O₅ — CID 174216125

About Butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate

Butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate (PubChem CID 174216125) has the molecular formula C₂₅H₃₆N₄O₅ and a molecular weight of 472.59 g/mol. Its IUPAC name is butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate.

Molecular Properties

• Compound Name: Butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate
• PubChem CID: 174216125
• Molecular Formula: C₂₅H₃₆N₄O₅
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.27
• IUPAC Name: butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate
• SMILES: CCCCOC(=O)NCCCCCCCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O
• InChI: InChI=1S/C25H36N4O5/c1-3-4-16-34-24(32)26-15-9-7-5-6-8-10-18-11-12-19-21(17-18)28(2)25(33)29(19)20-13-14-22(30)27-23(20)31/h11-12,17,20H,3-10,13-16H2,1-2H3,(H,26,32)(H,27,30,31)
• InChIKey: BWFOHXJPJAFPAE-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 111.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate?

The IUPAC name of Butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate (CID 174216125) is butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate.

What is the SMILES notation for Butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate?

The canonical SMILES for Butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate is CCCCOC(=O)NCCCCCCCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O.

What is the InChIKey of Butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate?

The InChIKey is BWFOHXJPJAFPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-3-4-16-34-24(32)26-15-9-7-5-6-8-10-18-11-12-19-21(17-18)28(2)25(33)29(19)20-13-14-22(30)27-23(20)31/h11-12,17,20H,3-10,13-16H2,1-2H3,(H,26,32)(H,27,30,31).

What are the key properties of Butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate?

Butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate has a molecular weight of 472.59 g/mol, XLogP of 3.34, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate is sourced from PubChem (CID 174216125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174216125 — identifiers, structure, computed properties (public domain)

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