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

C32H39N3O4 — CID 16972907

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

2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16972907) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
• PubChem CID: 16972907
• Molecular Formula: C32H39N3O4
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.29
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
• SMILES: COc1ccc(CC(=O)NC(C)c2nc3ccccc3n2CCCOc2cc(C)ccc2C(C)C)cc1OC
• InChI: InChI=1S/C32H39N3O4/c1-21(2)25-14-12-22(3)18-29(25)39-17-9-16-35-27-11-8-7-10-26(27)34-32(35)23(4)33-31(36)20-24-13-15-28(37-5)30(19-24)38-6/h7-8,10-15,18-19,21,23H,9,16-17,20H2,1-6H3,(H,33,36)
• InChIKey: ULOYIOWEOAVBBC-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide (CID 16972907) is 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide is COc1ccc(CC(=O)NC(C)c2nc3ccccc3n2CCCOc2cc(C)ccc2C(C)C)cc1OC.

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

The InChIKey is ULOYIOWEOAVBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-21(2)25-14-12-22(3)18-29(25)39-17-9-16-35-27-11-8-7-10-26(27)34-32(35)23(4)33-31(36)20-24-13-15-28(37-5)30(19-24)38-6/h7-8,10-15,18-19,21,23H,9,16-17,20H2,1-6H3,(H,33,36).

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

2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 529.68 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16972907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).