butyl N-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]propyl]-N-methylcarbamate

C27H39N5O5 — CID 177304736

About butyl N-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]propyl]-N-methylcarbamate

butyl N-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]propyl]-N-methylcarbamate (PubChem CID 177304736) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is butyl N-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]propyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: butyl N-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]propyl]-N-methylcarbamate
• PubChem CID: 177304736
• Molecular Formula: C27H39N5O5
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.30
• IUPAC Name: butyl N-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]propyl]-N-methylcarbamate
• SMILES: CCCCOC(=O)N(C)CCCN1CCC(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C27H39N5O5/c1-4-5-18-37-27(36)29(2)14-7-15-31-16-12-19(13-17-31)20-8-6-9-21-24(20)30(3)26(35)32(21)22-10-11-23(33)28-25(22)34/h6,8-9,19,22H,4-5,7,10-18H2,1-3H3,(H,28,33,34)
• InChIKey: ULTQGGKZJJYIKC-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 105.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]propyl]-N-methylcarbamate?

The IUPAC name of butyl N-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]propyl]-N-methylcarbamate (CID 177304736) is butyl N-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]propyl]-N-methylcarbamate.

What is the SMILES notation for butyl N-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]propyl]-N-methylcarbamate?

The canonical SMILES for butyl N-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]propyl]-N-methylcarbamate is CCCCOC(=O)N(C)CCCN1CCC(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1.

What is the InChIKey of butyl N-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]propyl]-N-methylcarbamate?

The InChIKey is ULTQGGKZJJYIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O5/c1-4-5-18-37-27(36)29(2)14-7-15-31-16-12-19(13-17-31)20-8-6-9-21-24(20)30(3)26(35)32(21)22-10-11-23(33)28-25(22)34/h6,8-9,19,22H,4-5,7,10-18H2,1-3H3,(H,28,33,34).

What are the key properties of butyl N-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]propyl]-N-methylcarbamate?

butyl N-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]propyl]-N-methylcarbamate has a molecular weight of 513.64 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 177304736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).