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

C33H41N3O3 — CID 16985616

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

2-(4-methoxyphenyl)-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide (PubChem CID 16985616) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
• PubChem CID: 16985616
• Molecular Formula: C33H41N3O3
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.31
• IUPAC Name: 2-(4-methoxyphenyl)-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
• SMILES: COc1ccc(CC(=O)NCCCc2nc3ccccc3n2CCCCOc2cc(C)ccc2C(C)C)cc1
• InChI: InChI=1S/C33H41N3O3/c1-24(2)28-18-13-25(3)22-31(28)39-21-8-7-20-36-30-11-6-5-10-29(30)35-32(36)12-9-19-34-33(37)23-26-14-16-27(38-4)17-15-26/h5-6,10-11,13-18,22,24H,7-9,12,19-21,23H2,1-4H3,(H,34,37)
• InChIKey: QOVXFPFSEYGCMR-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

The IUPAC name of 2-(4-methoxyphenyl)-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide (CID 16985616) is 2-(4-methoxyphenyl)-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide.

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

The canonical SMILES for 2-(4-methoxyphenyl)-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide is COc1ccc(CC(=O)NCCCc2nc3ccccc3n2CCCCOc2cc(C)ccc2C(C)C)cc1.

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

The InChIKey is QOVXFPFSEYGCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-24(2)28-18-13-25(3)22-31(28)39-21-8-7-20-36-30-11-6-5-10-29(30)35-32(36)12-9-19-34-33(37)23-26-14-16-27(38-4)17-15-26/h5-6,10-11,13-18,22,24H,7-9,12,19-21,23H2,1-4H3,(H,34,37).

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

2-(4-methoxyphenyl)-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide has a molecular weight of 527.71 g/mol, XLogP of 6.63, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-N-[3-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide is sourced from PubChem (CID 16985616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).