N-(4-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride

C25H29ClF3N3O — CID 18774646

About N-(4-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride

N-(4-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride (PubChem CID 18774646) has the molecular formula C25H29ClF3N3O and a molecular weight of 479.97 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride.

Molecular Properties

• Compound Name: N-(4-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride
• PubChem CID: 18774646
• Molecular Formula: C25H29ClF3N3O
• Molecular Weight: 479.97 g/mol
• Exact Mass: 479.20
• IUPAC Name: N-(4-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride
• SMILES: CCCCc1ccc(NC(=O)Cn2c3[n+](c4ccc(C(F)(F)F)cc42)CCCCC3)cc1.[Cl-]
• InChI: InChI=1S/C25H28F3N3O.ClH/c1-2-3-7-18-9-12-20(13-10-18)29-23(32)17-31-22-16-19(25(26,27)28)11-14-21(22)30-15-6-4-5-8-24(30)31;/h9-14,16H,2-8,15,17H2,1H3;1H
• InChIKey: BBCLJIQYCJIYNG-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 37.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.97
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride?

The IUPAC name of N-(4-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride (CID 18774646) is N-(4-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride.

What is the SMILES notation for N-(4-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride?

The canonical SMILES for N-(4-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride is CCCCc1ccc(NC(=O)Cn2c3[n+](c4ccc(C(F)(F)F)cc42)CCCCC3)cc1.[Cl-].

What is the InChIKey of N-(4-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride?

The InChIKey is BBCLJIQYCJIYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O.ClH/c1-2-3-7-18-9-12-20(13-10-18)29-23(32)17-31-22-16-19(25(26,27)28)11-14-21(22)30-15-6-4-5-8-24(30)31;/h9-14,16H,2-8,15,17H2,1H3;1H.

What are the key properties of N-(4-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride?

N-(4-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride has a molecular weight of 479.97 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride is sourced from PubChem (CID 18774646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).