2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide

C31H37N3O4 — CID 16979838

About 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16979838) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
• PubChem CID: 16979838
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
• SMILES: CCc1ccc(OCCCCn2c(CCNC(=O)Cc3ccc(OC)c(OC)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C31H37N3O4/c1-4-23-11-14-25(15-12-23)38-20-8-7-19-34-27-10-6-5-9-26(27)33-30(34)17-18-32-31(35)22-24-13-16-28(36-2)29(21-24)37-3/h5-6,9-16,21H,4,7-8,17-20,22H2,1-3H3,(H,32,35)
• InChIKey: SRMVXLLXJWFYRQ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	5.38
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-[2-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide (CID 16979838) is 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is CCc1ccc(OCCCCn2c(CCNC(=O)Cc3ccc(OC)c(OC)c3)nc3ccccc32)cc1.

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

The InChIKey is SRMVXLLXJWFYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-4-23-11-14-25(15-12-23)38-20-8-7-19-34-27-10-6-5-9-26(27)33-30(34)17-18-32-31(35)22-24-13-16-28(36-2)29(21-24)37-3/h5-6,9-16,21H,4,7-8,17-20,22H2,1-3H3,(H,32,35).

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

2-(3,4-dimethoxyphenyl)-N-[2-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 515.65 g/mol, XLogP of 5.38, 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-[2-[1-[4-(4-ethylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16979838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).