2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid

C18H21N3O6 — CID 155189429

About 2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid

2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid (PubChem CID 155189429) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid
• PubChem CID: 155189429
• Molecular Formula: C18H21N3O6
• Molecular Weight: 375.38 g/mol
• Exact Mass: 375.14
• IUPAC Name: 2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCC(=O)O)cc21
• InChI: InChI=1S/C18H21N3O6/c1-20-14-9-11(3-2-8-27-10-16(23)24)4-5-12(14)21(18(20)26)13-6-7-15(22)19-17(13)25/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,23,24)(H,19,22,25)
• InChIKey: SAJDVDNQUPAAKG-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 119.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.38
LogP ≤ 5	0.35
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 2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid?

The IUPAC name of 2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid (CID 155189429) is 2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid.

What is the SMILES notation for 2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid?

The canonical SMILES for 2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCOCC(=O)O)cc21.

What is the InChIKey of 2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid?

The InChIKey is SAJDVDNQUPAAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-20-14-9-11(3-2-8-27-10-16(23)24)4-5-12(14)21(18(20)26)13-6-7-15(22)19-17(13)25/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,23,24)(H,19,22,25).

What are the key properties of 2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid?

2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid has a molecular weight of 375.38 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid is sourced from PubChem (CID 155189429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).