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

C21H32N2O3 — CID 112832301

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

3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(3-methylcyclohexyl)urea (PubChem CID 112832301) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(3-methylcyclohexyl)urea.

Molecular Properties

• Compound Name: 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(3-methylcyclohexyl)urea
• PubChem CID: 112832301
• Molecular Formula: C21H32N2O3
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.24
• IUPAC Name: 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(3-methylcyclohexyl)urea
• SMILES: CCOc1cc2c(cc1CNC(=O)N(C)C1CCCC(C)C1)OC(C)C2
• InChI: InChI=1S/C21H32N2O3/c1-5-25-19-11-16-10-15(3)26-20(16)12-17(19)13-22-21(24)23(4)18-8-6-7-14(2)9-18/h11-12,14-15,18H,5-10,13H2,1-4H3,(H,22,24)
• InChIKey: IVHRIMZBCSVXGG-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.50
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(3-methylcyclohexyl)urea (CID 112832301) is 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(3-methylcyclohexyl)urea.

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

The canonical SMILES for 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(3-methylcyclohexyl)urea is CCOc1cc2c(cc1CNC(=O)N(C)C1CCCC(C)C1)OC(C)C2.

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

The InChIKey is IVHRIMZBCSVXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-5-25-19-11-16-10-15(3)26-20(16)12-17(19)13-22-21(24)23(4)18-8-6-7-14(2)9-18/h11-12,14-15,18H,5-10,13H2,1-4H3,(H,22,24).

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

3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(3-methylcyclohexyl)urea has a molecular weight of 360.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-methyl-1-(3-methylcyclohexyl)urea is sourced from PubChem (CID 112832301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).