4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid

C29H32N6O3 — CID 177246360

About 4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid

4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid (PubChem CID 177246360) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid
• PubChem CID: 177246360
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: 4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid
• SMILES: CN1CCN(c2ccc3c(c2)NC(c2ccc4nc(-c5cccc(OCCCC(=O)O)c5)[nH]c4c2)N3)CC1
• InChI: InChI=1S/C29H32N6O3/c1-34-11-13-35(14-12-34)21-8-10-24-26(18-21)33-29(31-24)20-7-9-23-25(17-20)32-28(30-23)19-4-2-5-22(16-19)38-15-3-6-27(36)37/h2,4-5,7-10,16-18,29,31,33H,3,6,11-15H2,1H3,(H,30,32)(H,36,37)
• InChIKey: COKUYYLYMMIGOQ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 105.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid?

The IUPAC name of 4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid (CID 177246360) is 4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid?

The canonical SMILES for 4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid is CN1CCN(c2ccc3c(c2)NC(c2ccc4nc(-c5cccc(OCCCC(=O)O)c5)[nH]c4c2)N3)CC1.

What is the InChIKey of 4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid?

The InChIKey is COKUYYLYMMIGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-34-11-13-35(14-12-34)21-8-10-24-26(18-21)33-29(31-24)20-7-9-23-25(17-20)32-28(30-23)19-4-2-5-22(16-19)38-15-3-6-27(36)37/h2,4-5,7-10,16-18,29,31,33H,3,6,11-15H2,1H3,(H,30,32)(H,36,37).

What are the key properties of 4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid?

4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid has a molecular weight of 512.61 g/mol, XLogP of 4.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoic acid is sourced from PubChem (CID 177246360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).