N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide

C28H28N6O4 — CID 4888580

About N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide

N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide (PubChem CID 4888580) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide
• PubChem CID: 4888580
• Molecular Formula: C28H28N6O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide
• SMILES: Cn1c(CCN2CCN(C(=O)c3ccccc3)CC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21
• InChI: InChI=1S/C28H28N6O4/c1-31-25-12-9-22(29-27(35)20-7-10-23(11-8-20)34(37)38)19-24(25)30-26(31)13-14-32-15-17-33(18-16-32)28(36)21-5-3-2-4-6-21/h2-12,19H,13-18H2,1H3,(H,29,35)
• InChIKey: DERLXXCDHMHKBD-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 113.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide?

The IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide (CID 4888580) is N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide.

What is the SMILES notation for N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide?

The canonical SMILES for N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide is Cn1c(CCN2CCN(C(=O)c3ccccc3)CC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21.

What is the InChIKey of N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide?

The InChIKey is DERLXXCDHMHKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-31-25-12-9-22(29-27(35)20-7-10-23(11-8-20)34(37)38)19-24(25)30-26(31)13-14-32-15-17-33(18-16-32)28(36)21-5-3-2-4-6-21/h2-12,19H,13-18H2,1H3,(H,29,35).

What are the key properties of N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide?

N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide has a molecular weight of 512.57 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide is sourced from PubChem (CID 4888580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).