3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid

C26H33N3O8 — CID 110168486

About 3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid

3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid (PubChem CID 110168486) has the molecular formula C26H33N3O8 and a molecular weight of 515.56 g/mol. Its IUPAC name is 3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid.

Molecular Properties

• Compound Name: 3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid
• PubChem CID: 110168486
• Molecular Formula: C26H33N3O8
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.23
• IUPAC Name: 3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid
• SMILES: COc1ccccc1CCOCC(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1.O=C(O)C(=O)O
• InChI: InChI=1S/C24H31N3O4.C2H2O4/c1-30-23-9-5-2-6-18(23)12-15-31-17-20(28)16-26-13-10-19(11-14-26)27-22-8-4-3-7-21(22)25-24(27)29;3-1(4)2(5)6/h2-9,19-20,28H,10-17H2,1H3,(H,25,29);(H,3,4)(H,5,6)
• InChIKey: XYPVPUOFKDFDDU-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 154.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid?

The IUPAC name of 3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid (CID 110168486) is 3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid.

What is the SMILES notation for 3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid?

The canonical SMILES for 3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid is COc1ccccc1CCOCC(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1.O=C(O)C(=O)O.

What is the InChIKey of 3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid?

The InChIKey is XYPVPUOFKDFDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4.C2H2O4/c1-30-23-9-5-2-6-18(23)12-15-31-17-20(28)16-26-13-10-19(11-14-26)27-22-8-4-3-7-21(22)25-24(27)29;3-1(4)2(5)6/h2-9,19-20,28H,10-17H2,1H3,(H,25,29);(H,3,4)(H,5,6).

What are the key properties of 3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid?

3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid has a molecular weight of 515.56 g/mol, XLogP of 1.75, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-hydroxy-3-[2-(2-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-1H-benzimidazol-2-one;oxalic acid is sourced from PubChem (CID 110168486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).