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

C30H32BrN3O3 — CID 16977544

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

4-bromo-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16977544) has the molecular formula C30H32BrN3O3 and a molecular weight of 562.51 g/mol. Its IUPAC name is 4-bromo-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 16977544
• Molecular Formula: C30H32BrN3O3
• Molecular Weight: 562.51 g/mol
• Exact Mass: 561.16
• IUPAC Name: 4-bromo-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: C=CCc1ccc(OCCCCn2c(CCNC(=O)c3ccc(Br)cc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C30H32BrN3O3/c1-3-8-22-11-16-27(28(21-22)36-2)37-20-7-6-19-34-26-10-5-4-9-25(26)33-29(34)17-18-32-30(35)23-12-14-24(31)15-13-23/h3-5,9-16,21H,1,6-8,17-20H2,2H3,(H,32,35)
• InChIKey: TUHNOUDCTDAPHI-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	6.37
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-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 4-bromo-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (CID 16977544) is 4-bromo-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

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

The canonical SMILES for 4-bromo-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is C=CCc1ccc(OCCCCn2c(CCNC(=O)c3ccc(Br)cc3)nc3ccccc32)c(OC)c1.

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

The InChIKey is TUHNOUDCTDAPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN3O3/c1-3-8-22-11-16-27(28(21-22)36-2)37-20-7-6-19-34-26-10-5-4-9-25(26)33-29(34)17-18-32-30(35)23-12-14-24(31)15-13-23/h3-5,9-16,21H,1,6-8,17-20H2,2H3,(H,32,35).

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

4-bromo-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 562.51 g/mol, XLogP of 6.37, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16977544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).