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

C35H45N3O4 — CID 16994209

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

2-(3,4-dimethoxyphenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16994209) has the molecular formula C35H45N3O4 and a molecular weight of 571.76 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16994209
• Molecular Formula: C35H45N3O4
• Molecular Weight: 571.76 g/mol
• Exact Mass: 571.34
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CCCOc2cc(C)ccc2C(C)C)cc1OC
• InChI: InChI=1S/C35H45N3O4/c1-25(2)28-17-15-26(3)22-32(28)42-21-11-20-38-30-13-9-8-12-29(30)37-34(38)14-7-6-10-19-36-35(39)24-27-16-18-31(40-4)33(23-27)41-5/h8-9,12-13,15-18,22-23,25H,6-7,10-11,14,19-21,24H2,1-5H3,(H,36,39)
• InChIKey: XKQVNZLANLFXLN-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.76
LogP ≤ 5	7.03
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-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide (CID 16994209) is 2-(3,4-dimethoxyphenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide is COc1ccc(CC(=O)NCCCCCc2nc3ccccc3n2CCCOc2cc(C)ccc2C(C)C)cc1OC.

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

The InChIKey is XKQVNZLANLFXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O4/c1-25(2)28-17-15-26(3)22-32(28)42-21-11-20-38-30-13-9-8-12-29(30)37-34(38)14-7-6-10-19-36-35(39)24-27-16-18-31(40-4)33(23-27)41-5/h8-9,12-13,15-18,22-23,25H,6-7,10-11,14,19-21,24H2,1-5H3,(H,36,39).

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

2-(3,4-dimethoxyphenyl)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 571.76 g/mol, XLogP of 7.03, 16 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-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16994209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).