2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine

C20H32N4O3 — CID 111034223

About 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine

2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111034223) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

• Compound Name: 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
• PubChem CID: 111034223
• Molecular Formula: C20H32N4O3
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.25
• IUPAC Name: 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
• SMILES: CCOc1cc2c(cc1C/N=C(\N)NCCCN1CCOCC1)OC(C)C2
• InChI: InChI=1S/C20H32N4O3/c1-3-26-18-12-16-11-15(2)27-19(16)13-17(18)14-23-20(21)22-5-4-6-24-7-9-25-10-8-24/h12-13,15H,3-11,14H2,1-2H3,(H3,21,22,23)
• InChIKey: GBSCLXFXFHRTCK-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 81.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.50
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine (CID 111034223) is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine.

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

The canonical SMILES for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine is CCOc1cc2c(cc1C/N=C(\N)NCCCN1CCOCC1)OC(C)C2.

What is the InChIKey of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine?

The InChIKey is GBSCLXFXFHRTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-3-26-18-12-16-11-15(2)27-19(16)13-17(18)14-23-20(21)22-5-4-6-24-7-9-25-10-8-24/h12-13,15H,3-11,14H2,1-2H3,(H3,21,22,23).

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

2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 376.50 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111034223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).