N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide

C26H23BrN4O3 — CID 3818722

About N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide

N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide (PubChem CID 3818722) has the molecular formula C26H23BrN4O3 and a molecular weight of 519.40 g/mol. Its IUPAC name is N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide
• PubChem CID: 3818722
• Molecular Formula: C26H23BrN4O3
• Molecular Weight: 519.40 g/mol
• Exact Mass: 518.10
• IUPAC Name: N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide
• SMILES: COc1ccc(C=C(NC(=O)c2cccc(Br)c2)C(=O)NCCc2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C26H23BrN4O3/c1-34-20-11-9-17(10-12-20)15-23(31-25(32)18-5-4-6-19(27)16-18)26(33)28-14-13-24-29-21-7-2-3-8-22(21)30-24/h2-12,15-16H,13-14H2,1H3,(H,28,33)(H,29,30)(H,31,32)
• InChIKey: FHJLBPZQCBREHE-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide?

The IUPAC name of N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide (CID 3818722) is N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide.

What is the SMILES notation for N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide?

The canonical SMILES for N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide is COc1ccc(C=C(NC(=O)c2cccc(Br)c2)C(=O)NCCc2nc3ccccc3[nH]2)cc1.

What is the InChIKey of N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide?

The InChIKey is FHJLBPZQCBREHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O3/c1-34-20-11-9-17(10-12-20)15-23(31-25(32)18-5-4-6-19(27)16-18)26(33)28-14-13-24-29-21-7-2-3-8-22(21)30-24/h2-12,15-16H,13-14H2,1H3,(H,28,33)(H,29,30)(H,31,32).

What are the key properties of N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide?

N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide has a molecular weight of 519.40 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3-bromobenzamide is sourced from PubChem (CID 3818722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).