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

C30H32BrN3O3 — CID 17009416

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

4-bromo-N-[1-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 17009416) has the molecular formula C30H32BrN3O3 and a molecular weight of 562.51 g/mol. Its IUPAC name is 4-bromo-N-[1-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[1-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 17009416
• Molecular Formula: C30H32BrN3O3
• Molecular Weight: 562.51 g/mol
• Exact Mass: 561.16
• IUPAC Name: 4-bromo-N-[1-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: C/C=C/c1ccc(OCCCCn2c(C(C)NC(=O)c3ccc(Br)cc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C30H32BrN3O3/c1-4-9-22-12-17-27(28(20-22)36-3)37-19-8-7-18-34-26-11-6-5-10-25(26)33-29(34)21(2)32-30(35)23-13-15-24(31)16-14-23/h4-6,9-17,20-21H,7-8,18-19H2,1-3H3,(H,32,35)/b9-4+
• InChIKey: ISCVWMSHBPPSMP-RUDMXATFSA-N
• XLogP: 7.19
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 4-bromo-N-[1-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide (CID 17009416) is 4-bromo-N-[1-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide.

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

The canonical SMILES for 4-bromo-N-[1-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide is C/C=C/c1ccc(OCCCCn2c(C(C)NC(=O)c3ccc(Br)cc3)nc3ccccc32)c(OC)c1.

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

The InChIKey is ISCVWMSHBPPSMP-RUDMXATFSA-N. The full InChI is InChI=1S/C30H32BrN3O3/c1-4-9-22-12-17-27(28(20-22)36-3)37-19-8-7-18-34-26-11-6-5-10-25(26)33-29(34)21(2)32-30(35)23-13-15-24(31)16-14-23/h4-6,9-17,20-21H,7-8,18-19H2,1-3H3,(H,32,35)/b9-4+.

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

4-bromo-N-[1-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 562.51 g/mol, XLogP of 7.19, 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-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17009416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).