1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine

C21H28N6O — CID 119158209

About 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine

1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine (PubChem CID 119158209) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
• PubChem CID: 119158209
• Molecular Formula: C21H28N6O
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.23
• IUPAC Name: 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
• SMILES: CCN/C(=N\CC1CCc2nnc(C)n2C1)N(C)Cc1cc2ccccc2o1
• InChI: InChI=1S/C21H28N6O/c1-4-22-21(23-12-16-9-10-20-25-24-15(2)27(20)13-16)26(3)14-18-11-17-7-5-6-8-19(17)28-18/h5-8,11,16H,4,9-10,12-14H2,1-3H3,(H,22,23)
• InChIKey: PZFFUEKRXJQWMJ-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 71.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.50
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine?

The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine (CID 119158209) is 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine.

What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine?

The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine is CCN/C(=N\CC1CCc2nnc(C)n2C1)N(C)Cc1cc2ccccc2o1.

What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine?

The InChIKey is PZFFUEKRXJQWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-4-22-21(23-12-16-9-10-20-25-24-15(2)27(20)13-16)26(3)14-18-11-17-7-5-6-8-19(17)28-18/h5-8,11,16H,4,9-10,12-14H2,1-3H3,(H,22,23).

What are the key properties of 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine?

1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine has a molecular weight of 380.50 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-2-ylmethyl)-3-ethyl-1-methyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine is sourced from PubChem (CID 119158209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).