2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid

C27H29N3O4 — CID 58694838

About 2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid

2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 58694838) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid
• PubChem CID: 58694838
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: 2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid
• SMILES: Cc1ccc(OCCCN(Cc2cccc(OC(C)C(=O)O)c2)c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C27H29N3O4/c1-19-11-13-22(14-12-19)33-16-6-15-30(27-28-24-9-3-4-10-25(24)29-27)18-21-7-5-8-23(17-21)34-20(2)26(31)32/h3-5,7-14,17,20H,6,15-16,18H2,1-2H3,(H,28,29)(H,31,32)
• InChIKey: VPVFJZBPLMACID-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid?

The IUPAC name of 2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid (CID 58694838) is 2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid.

What is the SMILES notation for 2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid?

The canonical SMILES for 2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid is Cc1ccc(OCCCN(Cc2cccc(OC(C)C(=O)O)c2)c2nc3ccccc3[nH]2)cc1.

What is the InChIKey of 2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid?

The InChIKey is VPVFJZBPLMACID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-19-11-13-22(14-12-19)33-16-6-15-30(27-28-24-9-3-4-10-25(24)29-27)18-21-7-5-8-23(17-21)34-20(2)26(31)32/h3-5,7-14,17,20H,6,15-16,18H2,1-2H3,(H,28,29)(H,31,32).

What are the key properties of 2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid?

2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 459.55 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 58694838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).