2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone

C21H28N4O3 — CID 90533165

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone (PubChem CID 90533165) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone
• PubChem CID: 90533165
• Molecular Formula: C21H28N4O3
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.22
• IUPAC Name: 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone
• SMILES: CC1(C)Cc2cccc(OCC(=O)N3CCN(CCn4ccnc4)CC3)c2O1
• InChI: InChI=1S/C21H28N4O3/c1-21(2)14-17-4-3-5-18(20(17)28-21)27-15-19(26)25-12-10-23(11-13-25)8-9-24-7-6-22-16-24/h3-7,16H,8-15H2,1-2H3
• InChIKey: DKPZZPDPRYFVJP-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone (CID 90533165) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone is CC1(C)Cc2cccc(OCC(=O)N3CCN(CCn4ccnc4)CC3)c2O1.

What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone?

The InChIKey is DKPZZPDPRYFVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2)14-17-4-3-5-18(20(17)28-21)27-15-19(26)25-12-10-23(11-13-25)8-9-24-7-6-22-16-24/h3-7,16H,8-15H2,1-2H3.

What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone?

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 384.48 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90533165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).