N-benzyl-2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazol-1-yl]ethanamine

C34H41N7 — CID 11685364

About N-benzyl-2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazol-1-yl]ethanamine

N-benzyl-2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazol-1-yl]ethanamine (PubChem CID 11685364) has the molecular formula C34H41N7 and a molecular weight of 547.75 g/mol. Its IUPAC name is N-benzyl-2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazol-1-yl]ethanamine.

Molecular Properties

• Compound Name: N-benzyl-2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazol-1-yl]ethanamine
• PubChem CID: 11685364
• Molecular Formula: C34H41N7
• Molecular Weight: 547.75 g/mol
• Exact Mass: 547.34
• IUPAC Name: N-benzyl-2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazol-1-yl]ethanamine
• SMILES: CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cn(CCNCc6ccccc6)cn5)CC4)cccc3[nH]2)cc1
• InChI: InChI=1S/C34H41N7/c1-34(2,3)28-14-12-27(13-15-28)33-37-30-10-7-11-31(32(30)38-33)41-20-18-39(19-21-41)23-29-24-40(25-36-29)17-16-35-22-26-8-5-4-6-9-26/h4-15,24-25,35H,16-23H2,1-3H3,(H,37,38)
• InChIKey: KWVQNZQYRPEBBK-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 65.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.75
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazol-1-yl]ethanamine?

The IUPAC name of N-benzyl-2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazol-1-yl]ethanamine (CID 11685364) is N-benzyl-2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazol-1-yl]ethanamine.

What is the SMILES notation for N-benzyl-2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazol-1-yl]ethanamine?

The canonical SMILES for N-benzyl-2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazol-1-yl]ethanamine is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cn(CCNCc6ccccc6)cn5)CC4)cccc3[nH]2)cc1.

What is the InChIKey of N-benzyl-2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazol-1-yl]ethanamine?

The InChIKey is KWVQNZQYRPEBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7/c1-34(2,3)28-14-12-27(13-15-28)33-37-30-10-7-11-31(32(30)38-33)41-20-18-39(19-21-41)23-29-24-40(25-36-29)17-16-35-22-26-8-5-4-6-9-26/h4-15,24-25,35H,16-23H2,1-3H3,(H,37,38).

What are the key properties of N-benzyl-2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazol-1-yl]ethanamine?

N-benzyl-2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazol-1-yl]ethanamine has a molecular weight of 547.75 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazol-1-yl]ethanamine is sourced from PubChem (CID 11685364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).