2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid

C25H32N4O5 — CID 134248443

About 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid

2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid (PubChem CID 134248443) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid
• PubChem CID: 134248443
• Molecular Formula: C25H32N4O5
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.24
• IUPAC Name: 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid
• SMILES: Cc1cc(-c2nc3ccc(OCCNC(C)C(=O)O)cc3n2CC2CCOCC2)cn(C)c1=O
• InChI: InChI=1S/C25H32N4O5/c1-16-12-19(15-28(3)24(16)30)23-27-21-5-4-20(34-11-8-26-17(2)25(31)32)13-22(21)29(23)14-18-6-9-33-10-7-18/h4-5,12-13,15,17-18,26H,6-11,14H2,1-3H3,(H,31,32)
• InChIKey: IXBIFOPKAIZCNY-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 107.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid?

The IUPAC name of 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid (CID 134248443) is 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid.

What is the SMILES notation for 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid?

The canonical SMILES for 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid is Cc1cc(-c2nc3ccc(OCCNC(C)C(=O)O)cc3n2CC2CCOCC2)cn(C)c1=O.

What is the InChIKey of 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid?

The InChIKey is IXBIFOPKAIZCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-16-12-19(15-28(3)24(16)30)23-27-21-5-4-20(34-11-8-26-17(2)25(31)32)13-22(21)29(23)14-18-6-9-33-10-7-18/h4-5,12-13,15,17-18,26H,6-11,14H2,1-3H3,(H,31,32).

What are the key properties of 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid?

2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid has a molecular weight of 468.55 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid is sourced from PubChem (CID 134248443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).