2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline

C28H32N6O2 — CID 58592700

About 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline

2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline (PubChem CID 58592700) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline.

Molecular Properties

• Compound Name: 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline
• PubChem CID: 58592700
• Molecular Formula: C28H32N6O2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.26
• IUPAC Name: 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline
• SMILES: CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc([N+](=O)[O-])c5N)CC4)cccc3[nH]2)cc1
• InChI: InChI=1S/C28H32N6O2/c1-28(2,3)21-12-10-19(11-13-21)27-30-22-7-5-9-24(26(22)31-27)33-16-14-32(15-17-33)18-20-6-4-8-23(25(20)29)34(35)36/h4-13H,14-18,29H2,1-3H3,(H,30,31)
• InChIKey: FFNMNYGHYVLLJQ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 104.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline?

The IUPAC name of 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline (CID 58592700) is 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline.

What is the SMILES notation for 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline?

The canonical SMILES for 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cccc([N+](=O)[O-])c5N)CC4)cccc3[nH]2)cc1.

What is the InChIKey of 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline?

The InChIKey is FFNMNYGHYVLLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-28(2,3)21-12-10-19(11-13-21)27-30-22-7-5-9-24(26(22)31-27)33-16-14-32(15-17-33)18-20-6-4-8-23(25(20)29)34(35)36/h4-13H,14-18,29H2,1-3H3,(H,30,31).

What are the key properties of 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline?

2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline has a molecular weight of 484.60 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline is sourced from PubChem (CID 58592700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).