2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

C29H32N6O — CID 166963203

About 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (PubChem CID 166963203) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
• PubChem CID: 166963203
• Molecular Formula: C29H32N6O
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.26
• IUPAC Name: 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
• SMILES: CCCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1
• InChI: InChI=1S/C29H32N6O/c1-3-4-16-36-23-7-5-6-20(17-23)28-30-24-10-8-21(18-26(24)32-28)29-31-25-11-9-22(19-27(25)33-29)35-14-12-34(2)13-15-35/h5-11,17-19H,3-4,12-16H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: YRCOXPYSPIPOIY-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 73.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	5.70
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-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?

The IUPAC name of 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (CID 166963203) is 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.

What is the SMILES notation for 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?

The canonical SMILES for 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is CCCCOc1cccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)c1.

What is the InChIKey of 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?

The InChIKey is YRCOXPYSPIPOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-3-4-16-36-23-7-5-6-20(17-23)28-30-24-10-8-21(18-26(24)32-28)29-31-25-11-9-22(19-27(25)33-29)35-14-12-34(2)13-15-35/h5-11,17-19H,3-4,12-16H2,1-2H3,(H,30,32)(H,31,33).

What are the key properties of 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?

2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole has a molecular weight of 480.62 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is sourced from PubChem (CID 166963203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).