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

C33H41N3O4 — CID 16985749

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

2-(3,4-dimethoxyphenyl)-N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide (PubChem CID 16985749) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
• PubChem CID: 16985749
• Molecular Formula: C33H41N3O4
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.31
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
• SMILES: COc1ccc(CC(=O)NCCCc2nc3ccccc3n2CCCOc2cc(C)ccc2C(C)C)cc1OC
• InChI: InChI=1S/C33H41N3O4/c1-23(2)26-15-13-24(3)20-30(26)40-19-9-18-36-28-11-7-6-10-27(28)35-32(36)12-8-17-34-33(37)22-25-14-16-29(38-4)31(21-25)39-5/h6-7,10-11,13-16,20-21,23H,8-9,12,17-19,22H2,1-5H3,(H,34,37)
• InChIKey: MQWUCXNFVHSTRP-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	6.25
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-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide (CID 16985749) is 2-(3,4-dimethoxyphenyl)-N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide is COc1ccc(CC(=O)NCCCc2nc3ccccc3n2CCCOc2cc(C)ccc2C(C)C)cc1OC.

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

The InChIKey is MQWUCXNFVHSTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-23(2)26-15-13-24(3)20-30(26)40-19-9-18-36-28-11-7-6-10-27(28)35-32(36)12-8-17-34-33(37)22-25-14-16-29(38-4)31(21-25)39-5/h6-7,10-11,13-16,20-21,23H,8-9,12,17-19,22H2,1-5H3,(H,34,37).

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

2-(3,4-dimethoxyphenyl)-N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide has a molecular weight of 543.71 g/mol, XLogP of 6.25, 14 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-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide is sourced from PubChem (CID 16985749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).