N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide

C36H39N3O2 — CID 16985885

About N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide

N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide (PubChem CID 16985885) has the molecular formula C36H39N3O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide
• PubChem CID: 16985885
• Molecular Formula: C36H39N3O2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.30
• IUPAC Name: N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide
• SMILES: Cc1ccc(C(C)C)c(OCCn2c(CCCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)c1
• InChI: InChI=1S/C36H39N3O2/c1-26(2)31-20-15-27(3)24-34(31)41-23-22-39-33-13-8-7-12-32(33)38-35(39)14-9-21-37-36(40)25-28-16-18-30(19-17-28)29-10-5-4-6-11-29/h4-8,10-13,15-20,24,26H,9,14,21-23,25H2,1-3H3,(H,37,40)
• InChIKey: OTMXUUVEHHXETB-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	7.51
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-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide?

The IUPAC name of N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide (CID 16985885) is N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide.

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

The canonical SMILES for N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide is Cc1ccc(C(C)C)c(OCCn2c(CCCNC(=O)Cc3ccc(-c4ccccc4)cc3)nc3ccccc32)c1.

What is the InChIKey of N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide?

The InChIKey is OTMXUUVEHHXETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O2/c1-26(2)31-20-15-27(3)24-34(31)41-23-22-39-33-13-8-7-12-32(33)38-35(39)14-9-21-37-36(40)25-28-16-18-30(19-17-28)29-10-5-4-6-11-29/h4-8,10-13,15-20,24,26H,9,14,21-23,25H2,1-3H3,(H,37,40).

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

N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide has a molecular weight of 545.73 g/mol, XLogP of 7.51, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 16985885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).