2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide

C31H37N3O5 — CID 16994201

About 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide (PubChem CID 16994201) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide
• PubChem CID: 16994201
• Molecular Formula: C31H37N3O5
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.27
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide
• SMILES: COc1cccc(OCCn2c(CCCCCNC(=O)Cc3ccc(OC)c(OC)c3)nc3ccccc32)c1
• InChI: InChI=1S/C31H37N3O5/c1-36-24-10-9-11-25(22-24)39-19-18-34-27-13-7-6-12-26(27)33-30(34)14-5-4-8-17-32-31(35)21-23-15-16-28(37-2)29(20-23)38-3/h6-7,9-13,15-16,20,22H,4-5,8,14,17-19,21H2,1-3H3,(H,32,35)
• InChIKey: RGGDRNUZTPKBFP-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide (CID 16994201) is 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide is COc1cccc(OCCn2c(CCCCCNC(=O)Cc3ccc(OC)c(OC)c3)nc3ccccc32)c1.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide?

The InChIKey is RGGDRNUZTPKBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-36-24-10-9-11-25(22-24)39-19-18-34-27-13-7-6-12-26(27)33-30(34)14-5-4-8-17-32-31(35)21-23-15-16-28(37-2)29(20-23)38-3/h6-7,9-13,15-16,20,22H,4-5,8,14,17-19,21H2,1-3H3,(H,32,35).

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

2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide has a molecular weight of 531.65 g/mol, XLogP of 5.21, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[5-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide is sourced from PubChem (CID 16994201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).