N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide

C26H34ClN3O2 — CID 16981501

About N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide

N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide (PubChem CID 16981501) has the molecular formula C26H34ClN3O2 and a molecular weight of 456.03 g/mol. Its IUPAC name is N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
• PubChem CID: 16981501
• Molecular Formula: C26H34ClN3O2
• Molecular Weight: 456.03 g/mol
• Exact Mass: 455.23
• IUPAC Name: N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide
• SMILES: Cc1cc(OCCCCn2c(CCCNC(=O)C(C)(C)C)nc3ccccc32)ccc1Cl
• InChI: InChI=1S/C26H34ClN3O2/c1-19-18-20(13-14-21(19)27)32-17-8-7-16-30-23-11-6-5-10-22(23)29-24(30)12-9-15-28-25(31)26(2,3)4/h5-6,10-11,13-14,18H,7-9,12,15-17H2,1-4H3,(H,28,31)
• InChIKey: GRGZYOAVRHYNAB-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.03
LogP ≤ 5	5.95
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 N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide (CID 16981501) is N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide is Cc1cc(OCCCCn2c(CCCNC(=O)C(C)(C)C)nc3ccccc32)ccc1Cl.

What is the InChIKey of N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide?

The InChIKey is GRGZYOAVRHYNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O2/c1-19-18-20(13-14-21(19)27)32-17-8-7-16-30-23-11-6-5-10-22(23)29-24(30)12-9-15-28-25(31)26(2,3)4/h5-6,10-11,13-14,18H,7-9,12,15-17H2,1-4H3,(H,28,31).

What are the key properties of N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide?

N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide has a molecular weight of 456.03 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 16981501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).