N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide

C21H23BrClN5O4 — CID 21428799

About N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide

N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide (PubChem CID 21428799) has the molecular formula C21H23BrClN5O4 and a molecular weight of 524.80 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide.

Molecular Properties

• Compound Name: N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide
• PubChem CID: 21428799
• Molecular Formula: C21H23BrClN5O4
• Molecular Weight: 524.80 g/mol
• Exact Mass: 523.06
• IUPAC Name: N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide
• SMILES: Br.O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H22ClN5O4.BrH/c22-14-5-6-19-17(13-14)24-21(29)26(19)15-7-10-25(11-8-15)12-9-23-20(28)16-3-1-2-4-18(16)27(30)31;/h1-6,13,15H,7-12H2,(H,23,28)(H,24,29);1H
• InChIKey: KYGVMMLQNGAOTG-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 113.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.80
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide?

The IUPAC name of N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide (CID 21428799) is N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide.

What is the SMILES notation for N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide?

The canonical SMILES for N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide is Br.O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccccc1[N+](=O)[O-].

What is the InChIKey of N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide?

The InChIKey is KYGVMMLQNGAOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4.BrH/c22-14-5-6-19-17(13-14)24-21(29)26(19)15-7-10-25(11-8-15)12-9-23-20(28)16-3-1-2-4-18(16)27(30)31;/h1-6,13,15H,7-12H2,(H,23,28)(H,24,29);1H.

What are the key properties of N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide?

N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide has a molecular weight of 524.80 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide is sourced from PubChem (CID 21428799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).