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

C21H25FN2O3 — CID 17391767

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

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea (PubChem CID 17391767) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
• PubChem CID: 17391767
• Molecular Formula: C21H25FN2O3
• Molecular Weight: 372.44 g/mol
• Exact Mass: 372.18
• IUPAC Name: 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
• SMILES: CCOc1cc2c(cc1CNC(=O)NCCc1ccc(F)cc1)OC(C)C2
• InChI: InChI=1S/C21H25FN2O3/c1-3-26-19-11-16-10-14(2)27-20(16)12-17(19)13-24-21(25)23-9-8-15-4-6-18(22)7-5-15/h4-7,11-12,14H,3,8-10,13H2,1-2H3,(H2,23,24,25)
• InChIKey: DEDGRZDHVJJSNU-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.44
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea (CID 17391767) is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea.

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

The canonical SMILES for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea is CCOc1cc2c(cc1CNC(=O)NCCc1ccc(F)cc1)OC(C)C2.

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

The InChIKey is DEDGRZDHVJJSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-3-26-19-11-16-10-14(2)27-20(16)12-17(19)13-24-21(25)23-9-8-15-4-6-18(22)7-5-15/h4-7,11-12,14H,3,8-10,13H2,1-2H3,(H2,23,24,25).

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

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea has a molecular weight of 372.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 17391767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).