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

C31H37N3O4 — CID 16979785

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

N-[2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 16979785) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is N-[2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 16979785
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• IUPAC Name: N-[2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCCc2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)cc1OC
• InChI: InChI=1S/C31H37N3O4/c1-31(2,3)23-11-13-24(14-12-23)38-19-18-34-26-9-7-6-8-25(26)33-29(34)16-17-32-30(35)21-22-10-15-27(36-4)28(20-22)37-5/h6-15,20H,16-19,21H2,1-5H3,(H,32,35)
• InChIKey: XJCVOIRNUHORDY-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of N-[2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 16979785) is N-[2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for N-[2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NCCc2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)cc1OC.

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

The InChIKey is XJCVOIRNUHORDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-31(2,3)23-11-13-24(14-12-23)38-19-18-34-26-9-7-6-8-25(26)33-29(34)16-17-32-30(35)21-22-10-15-27(36-4)28(20-22)37-5/h6-15,20H,16-19,21H2,1-5H3,(H,32,35).

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

N-[2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 515.65 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 16979785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).