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

C21H28N6O — CID 119158097

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

1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine (PubChem CID 119158097) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-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-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
• PubChem CID: 119158097
• Molecular Formula: C21H28N6O
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.23
• IUPAC Name: 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-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)NC(C)c1cc2ccccc2o1
• InChI: InChI=1S/C21H28N6O/c1-4-22-21(23-12-16-9-10-20-26-25-15(3)27(20)13-16)24-14(2)19-11-17-7-5-6-8-18(17)28-19/h5-8,11,14,16H,4,9-10,12-13H2,1-3H3,(H2,22,23,24)
• InChIKey: MTBUJKZAYARFRY-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 80.27 Ų
• H-Bond Donors: 2
• 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	3.21
H-Bond Donors ≤ 5	2
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-(1-benzofuran-2-yl)ethyl]-3-ethyl-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-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine (CID 119158097) is 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-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-(1-benzofuran-2-yl)ethyl]-3-ethyl-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-(1-benzofuran-2-yl)ethyl]-3-ethyl-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)NC(C)c1cc2ccccc2o1.

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

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

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

1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-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 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-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 119158097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).