4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide

C27H26BrN3O3 — CID 17009199

About 4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide

4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide (PubChem CID 17009199) has the molecular formula C27H26BrN3O3 and a molecular weight of 520.43 g/mol. Its IUPAC name is 4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
• PubChem CID: 17009199
• Molecular Formula: C27H26BrN3O3
• Molecular Weight: 520.43 g/mol
• Exact Mass: 519.12
• IUPAC Name: 4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide
• SMILES: C=CCc1ccc(OCCn2c(CNC(=O)c3ccc(Br)cc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C27H26BrN3O3/c1-3-6-19-9-14-24(25(17-19)33-2)34-16-15-31-23-8-5-4-7-22(23)30-26(31)18-29-27(32)20-10-12-21(28)13-11-20/h3-5,7-14,17H,1,6,15-16,18H2,2H3,(H,29,32)
• InChIKey: SNMMCRDVBZQLNL-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.43
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide?

The IUPAC name of 4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide (CID 17009199) is 4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide.

What is the SMILES notation for 4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide?

The canonical SMILES for 4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide is C=CCc1ccc(OCCn2c(CNC(=O)c3ccc(Br)cc3)nc3ccccc32)c(OC)c1.

What is the InChIKey of 4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide?

The InChIKey is SNMMCRDVBZQLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O3/c1-3-6-19-9-14-24(25(17-19)33-2)34-16-15-31-23-8-5-4-7-22(23)30-26(31)18-29-27(32)20-10-12-21(28)13-11-20/h3-5,7-14,17H,1,6,15-16,18H2,2H3,(H,29,32).

What are the key properties of 4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide?

4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide has a molecular weight of 520.43 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17009199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).