1-[(4-methylphenyl)methyl]-3-[2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethyl]urea

C21H24N2O3 — CID 113217578

About 1-[(4-methylphenyl)methyl]-3-[2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethyl]urea

1-[(4-methylphenyl)methyl]-3-[2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethyl]urea (PubChem CID 113217578) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-[2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(4-methylphenyl)methyl]-3-[2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethyl]urea
• PubChem CID: 113217578
• Molecular Formula: C21H24N2O3
• Molecular Weight: 352.43 g/mol
• Exact Mass: 352.18
• IUPAC Name: 1-[(4-methylphenyl)methyl]-3-[2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethyl]urea
• SMILES: Cc1ccc(CNC(=O)NCCc2c3c(cc4c2OCC4)OCC3)cc1
• InChI: InChI=1S/C21H24N2O3/c1-14-2-4-15(5-3-14)13-23-21(24)22-9-6-18-17-8-11-25-19(17)12-16-7-10-26-20(16)18/h2-5,12H,6-11,13H2,1H3,(H2,22,23,24)
• InChIKey: LIIYLHBAWRJVSM-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.43
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-[2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethyl]urea?

The IUPAC name of 1-[(4-methylphenyl)methyl]-3-[2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethyl]urea (CID 113217578) is 1-[(4-methylphenyl)methyl]-3-[2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethyl]urea.

What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-[2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethyl]urea?

The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-[2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethyl]urea is Cc1ccc(CNC(=O)NCCc2c3c(cc4c2OCC4)OCC3)cc1.

What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-[2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethyl]urea?

The InChIKey is LIIYLHBAWRJVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-2-4-15(5-3-14)13-23-21(24)22-9-6-18-17-8-11-25-19(17)12-16-7-10-26-20(16)18/h2-5,12H,6-11,13H2,1H3,(H2,22,23,24).

What are the key properties of 1-[(4-methylphenyl)methyl]-3-[2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethyl]urea?

1-[(4-methylphenyl)methyl]-3-[2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethyl]urea has a molecular weight of 352.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methylphenyl)methyl]-3-[2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethyl]urea is sourced from PubChem (CID 113217578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).