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

C29H33N3O2 — CID 16983204

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

3-methyl-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16983204) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 3-methyl-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16983204
• Molecular Formula: C29H33N3O2
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.26
• IUPAC Name: 3-methyl-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: Cc1cccc(C(=O)NCCCc2nc3ccccc3n2CCOc2ccc(C(C)C)cc2)c1
• InChI: InChI=1S/C29H33N3O2/c1-21(2)23-13-15-25(16-14-23)34-19-18-32-27-11-5-4-10-26(27)31-28(32)12-7-17-30-29(33)24-9-6-8-22(3)20-24/h4-6,8-11,13-16,20-21H,7,12,17-19H2,1-3H3,(H,30,33)
• InChIKey: WLNOVCXMFUERRL-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.91
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 3-methyl-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 3-methyl-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide (CID 16983204) is 3-methyl-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide.

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

The canonical SMILES for 3-methyl-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide is Cc1cccc(C(=O)NCCCc2nc3ccccc3n2CCOc2ccc(C(C)C)cc2)c1.

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

The InChIKey is WLNOVCXMFUERRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-21(2)23-13-15-25(16-14-23)34-19-18-32-27-11-5-4-10-26(27)31-28(32)12-7-17-30-29(33)24-9-6-8-22(3)20-24/h4-6,8-11,13-16,20-21H,7,12,17-19H2,1-3H3,(H,30,33).

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

3-methyl-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 455.60 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[3-[1-[2-(4-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16983204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).