4-chloro-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide

C31H36ClN3O2 — CID 16984659

About 4-chloro-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide

4-chloro-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16984659) has the molecular formula C31H36ClN3O2 and a molecular weight of 518.10 g/mol. Its IUPAC name is 4-chloro-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16984659
• Molecular Formula: C31H36ClN3O2
• Molecular Weight: 518.10 g/mol
• Exact Mass: 517.25
• IUPAC Name: 4-chloro-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: Cc1ccc(C(C)C)c(OCCCCn2c(CCCNC(=O)c3ccc(Cl)cc3)nc3ccccc32)c1
• InChI: InChI=1S/C31H36ClN3O2/c1-22(2)26-17-12-23(3)21-29(26)37-20-7-6-19-35-28-10-5-4-9-27(28)34-30(35)11-8-18-33-31(36)24-13-15-25(32)16-14-24/h4-5,9-10,12-17,21-22H,6-8,11,18-20H2,1-3H3,(H,33,36)
• InChIKey: FUZBBZYLZXATIK-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.10
LogP ≤ 5	7.34
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-chloro-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 4-chloro-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide (CID 16984659) is 4-chloro-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide.

What is the SMILES notation for 4-chloro-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide?

The canonical SMILES for 4-chloro-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide is Cc1ccc(C(C)C)c(OCCCCn2c(CCCNC(=O)c3ccc(Cl)cc3)nc3ccccc32)c1.

What is the InChIKey of 4-chloro-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide?

The InChIKey is FUZBBZYLZXATIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O2/c1-22(2)26-17-12-23(3)21-29(26)37-20-7-6-19-35-28-10-5-4-9-27(28)34-30(35)11-8-18-33-31(36)24-13-15-25(32)16-14-24/h4-5,9-10,12-17,21-22H,6-8,11,18-20H2,1-3H3,(H,33,36).

What are the key properties of 4-chloro-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide?

4-chloro-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 518.10 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16984659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).