2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid

C27H32N4O8 — CID 138695854

About 2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid

2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid (PubChem CID 138695854) has the molecular formula C27H32N4O8 and a molecular weight of 540.57 g/mol. Its IUPAC name is 2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid
• PubChem CID: 138695854
• Molecular Formula: C27H32N4O8
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.22
• IUPAC Name: 2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid
• SMILES: COc1ccc(CN2C(=O)CCC(n3c(=O)n(CCOCCOCCNC(=O)O)c4ccccc43)C2=O)cc1
• InChI: InChI=1S/C27H32N4O8/c1-37-20-8-6-19(7-9-20)18-30-24(32)11-10-23(25(30)33)31-22-5-3-2-4-21(22)29(27(31)36)13-15-39-17-16-38-14-12-28-26(34)35/h2-9,23,28H,10-18H2,1H3,(H,34,35)
• InChIKey: WKFNBFHWHOIUPK-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 141.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid?

The IUPAC name of 2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid (CID 138695854) is 2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid?

The canonical SMILES for 2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid is COc1ccc(CN2C(=O)CCC(n3c(=O)n(CCOCCOCCNC(=O)O)c4ccccc43)C2=O)cc1.

What is the InChIKey of 2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid?

The InChIKey is WKFNBFHWHOIUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O8/c1-37-20-8-6-19(7-9-20)18-30-24(32)11-10-23(25(30)33)31-22-5-3-2-4-21(22)29(27(31)36)13-15-39-17-16-38-14-12-28-26(34)35/h2-9,23,28H,10-18H2,1H3,(H,34,35).

What are the key properties of 2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid?

2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid has a molecular weight of 540.57 g/mol, XLogP of 2.00, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 138695854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).