3-bromo-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide

C30H32BrN3O2 — CID 16990621

About 3-bromo-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide

3-bromo-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16990621) has the molecular formula C30H32BrN3O2 and a molecular weight of 546.51 g/mol. Its IUPAC name is 3-bromo-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16990621
• Molecular Formula: C30H32BrN3O2
• Molecular Weight: 546.51 g/mol
• Exact Mass: 545.17
• IUPAC Name: 3-bromo-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: C=CCc1ccccc1OCCn1c(CCCCCNC(=O)c2cccc(Br)c2)nc2ccccc21
• InChI: InChI=1S/C30H32BrN3O2/c1-2-11-23-12-5-8-17-28(23)36-21-20-34-27-16-7-6-15-26(27)33-29(34)18-4-3-9-19-32-30(35)24-13-10-14-25(31)22-24/h2,5-8,10,12-17,22H,1,3-4,9,11,18-21H2,(H,32,35)
• InChIKey: BBMJCFSQISGMCH-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 3-bromo-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 3-bromo-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide (CID 16990621) is 3-bromo-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide.

What is the SMILES notation for 3-bromo-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

The canonical SMILES for 3-bromo-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide is C=CCc1ccccc1OCCn1c(CCCCCNC(=O)c2cccc(Br)c2)nc2ccccc21.

What is the InChIKey of 3-bromo-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

The InChIKey is BBMJCFSQISGMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN3O2/c1-2-11-23-12-5-8-17-28(23)36-21-20-34-27-16-7-6-15-26(27)33-29(34)18-4-3-9-19-32-30(35)24-13-10-14-25(31)22-24/h2,5-8,10,12-17,22H,1,3-4,9,11,18-21H2,(H,32,35).

What are the key properties of 3-bromo-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide?

3-bromo-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 546.51 g/mol, XLogP of 6.75, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16990621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).