1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea

C22H36N4O3 — CID 112825323

About 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea

1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea (PubChem CID 112825323) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea.

Molecular Properties

• Compound Name: 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
• PubChem CID: 112825323
• Molecular Formula: C22H36N4O3
• Molecular Weight: 404.56 g/mol
• Exact Mass: 404.28
• IUPAC Name: 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
• SMILES: CCOc1cc2c(cc1NC(=O)NCC(C(C)C)N1CCN(C)CC1)OC(C)C2
• InChI: InChI=1S/C22H36N4O3/c1-6-28-21-12-17-11-16(4)29-20(17)13-18(21)24-22(27)23-14-19(15(2)3)26-9-7-25(5)8-10-26/h12-13,15-16,19H,6-11,14H2,1-5H3,(H2,23,24,27)
• InChIKey: LYMQBJJOOKZJQJ-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.56
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea?

The IUPAC name of 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea (CID 112825323) is 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea.

What is the SMILES notation for 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea?

The canonical SMILES for 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea is CCOc1cc2c(cc1NC(=O)NCC(C(C)C)N1CCN(C)CC1)OC(C)C2.

What is the InChIKey of 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea?

The InChIKey is LYMQBJJOOKZJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-6-28-21-12-17-11-16(4)29-20(17)13-18(21)24-22(27)23-14-19(15(2)3)26-9-7-25(5)8-10-26/h12-13,15-16,19H,6-11,14H2,1-5H3,(H2,23,24,27).

What are the key properties of 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea?

1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea has a molecular weight of 404.56 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea is sourced from PubChem (CID 112825323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).