4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide

C28H28BrN3O3 — CID 17009224

About 4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide

4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide (PubChem CID 17009224) has the molecular formula C28H28BrN3O3 and a molecular weight of 534.45 g/mol. Its IUPAC name is 4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
• PubChem CID: 17009224
• Molecular Formula: C28H28BrN3O3
• Molecular Weight: 534.45 g/mol
• Exact Mass: 533.13
• IUPAC Name: 4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide
• SMILES: C=CCc1ccc(OCCCn2c(CNC(=O)c3ccc(Br)cc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C28H28BrN3O3/c1-3-7-20-10-15-25(26(18-20)34-2)35-17-6-16-32-24-9-5-4-8-23(24)31-27(32)19-30-28(33)21-11-13-22(29)14-12-21/h3-5,8-15,18H,1,6-7,16-17,19H2,2H3,(H,30,33)
• InChIKey: OYQPQEBMWLTYLB-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.45
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?

The IUPAC name of 4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide (CID 17009224) is 4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide.

What is the SMILES notation for 4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?

The canonical SMILES for 4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide is C=CCc1ccc(OCCCn2c(CNC(=O)c3ccc(Br)cc3)nc3ccccc32)c(OC)c1.

What is the InChIKey of 4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?

The InChIKey is OYQPQEBMWLTYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrN3O3/c1-3-7-20-10-15-25(26(18-20)34-2)35-17-6-16-32-24-9-5-4-8-23(24)31-27(32)19-30-28(33)21-11-13-22(29)14-12-21/h3-5,8-15,18H,1,6-7,16-17,19H2,2H3,(H,30,33).

What are the key properties of 4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide?

4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide has a molecular weight of 534.45 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17009224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).