N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide

C25H22BrClN4O2 — CID 17031656

About N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide

N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide (PubChem CID 17031656) has the molecular formula C25H22BrClN4O2 and a molecular weight of 525.83 g/mol. Its IUPAC name is N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide
• PubChem CID: 17031656
• Molecular Formula: C25H22BrClN4O2
• Molecular Weight: 525.83 g/mol
• Exact Mass: 524.06
• IUPAC Name: N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide
• SMILES: O=C(Cn1c(CCCNC(=O)c2ccc(Cl)cc2)nc2ccccc21)Nc1ccc(Br)cc1
• InChI: InChI=1S/C25H22BrClN4O2/c26-18-9-13-20(14-10-18)29-24(32)16-31-22-5-2-1-4-21(22)30-23(31)6-3-15-28-25(33)17-7-11-19(27)12-8-17/h1-2,4-5,7-14H,3,6,15-16H2,(H,28,33)(H,29,32)
• InChIKey: HHIIWRZVOIBLMR-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.83
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide?

The IUPAC name of N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide (CID 17031656) is N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide.

What is the SMILES notation for N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide?

The canonical SMILES for N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide is O=C(Cn1c(CCCNC(=O)c2ccc(Cl)cc2)nc2ccccc21)Nc1ccc(Br)cc1.

What is the InChIKey of N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide?

The InChIKey is HHIIWRZVOIBLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN4O2/c26-18-9-13-20(14-10-18)29-24(32)16-31-22-5-2-1-4-21(22)30-23(31)6-3-15-28-25(33)17-7-11-19(27)12-8-17/h1-2,4-5,7-14H,3,6,15-16H2,(H,28,33)(H,29,32).

What are the key properties of N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide?

N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide has a molecular weight of 525.83 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-chlorobenzamide is sourced from PubChem (CID 17031656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).