4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide

C29H26BrN3O2 — CID 17009403

About 4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide

4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide (PubChem CID 17009403) has the molecular formula C29H26BrN3O2 and a molecular weight of 528.45 g/mol. Its IUPAC name is 4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 17009403
• Molecular Formula: C29H26BrN3O2
• Molecular Weight: 528.45 g/mol
• Exact Mass: 527.12
• IUPAC Name: 4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide
• SMILES: CC(NC(=O)c1ccc(Br)cc1)c1nc2ccccc2n1CCCOc1ccc2ccccc2c1
• InChI: InChI=1S/C29H26BrN3O2/c1-20(31-29(34)22-11-14-24(30)15-12-22)28-32-26-9-4-5-10-27(26)33(28)17-6-18-35-25-16-13-21-7-2-3-8-23(21)19-25/h2-5,7-16,19-20H,6,17-18H2,1H3,(H,31,34)
• InChIKey: NZYSEWDGHTXDIT-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.45
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide (CID 17009403) is 4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide.

What is the SMILES notation for 4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide?

The canonical SMILES for 4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide is CC(NC(=O)c1ccc(Br)cc1)c1nc2ccccc2n1CCCOc1ccc2ccccc2c1.

What is the InChIKey of 4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide?

The InChIKey is NZYSEWDGHTXDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN3O2/c1-20(31-29(34)22-11-14-24(30)15-12-22)28-32-26-9-4-5-10-27(26)33(28)17-6-18-35-25-16-13-21-7-2-3-8-23(21)19-25/h2-5,7-16,19-20H,6,17-18H2,1H3,(H,31,34).

What are the key properties of 4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide?

4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 528.45 g/mol, XLogP of 6.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[1-[1-(3-naphthalen-2-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17009403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).