1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

C21H28N4O2 — CID 111194404

About 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111194404) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

• Compound Name: 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
• PubChem CID: 111194404
• Molecular Formula: C21H28N4O2
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.22
• IUPAC Name: 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
• SMILES: CCOc1cc2c(cc1CN/C(=N/C)NCCc1ccccn1)OC(C)C2
• InChI: InChI=1S/C21H28N4O2/c1-4-26-19-12-16-11-15(2)27-20(16)13-17(19)14-25-21(22-3)24-10-8-18-7-5-6-9-23-18/h5-7,9,12-13,15H,4,8,10-11,14H2,1-3H3,(H2,22,24,25)
• InChIKey: HQVPCIRTNHFDJG-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111194404) is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.

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

The canonical SMILES for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is CCOc1cc2c(cc1CN/C(=N/C)NCCc1ccccn1)OC(C)C2.

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

The InChIKey is HQVPCIRTNHFDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-26-19-12-16-11-15(2)27-20(16)13-17(19)14-25-21(22-3)24-10-8-18-7-5-6-9-23-18/h5-7,9,12-13,15H,4,8,10-11,14H2,1-3H3,(H2,22,24,25).

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

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 368.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111194404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).