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

C18H28N6O3 — CID 110059354

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

1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]guanidine (PubChem CID 110059354) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]guanidine
• PubChem CID: 110059354
• Molecular Formula: C18H28N6O3
• Molecular Weight: 376.46 g/mol
• Exact Mass: 376.22
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]guanidine
• SMILES: COCC/N=C(\NCCc1ccco1)NC1CCc2nc(COC)nn2C1
• InChI: InChI=1S/C18H28N6O3/c1-25-11-9-20-18(19-8-7-15-4-3-10-27-15)21-14-5-6-17-22-16(13-26-2)23-24(17)12-14/h3-4,10,14H,5-9,11-13H2,1-2H3,(H2,19,20,21)
• InChIKey: AUXAOEJWELYCEP-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 98.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.46
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]guanidine?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]guanidine (CID 110059354) is 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]guanidine.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]guanidine is COCC/N=C(\NCCc1ccco1)NC1CCc2nc(COC)nn2C1.

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

The InChIKey is AUXAOEJWELYCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-25-11-9-20-18(19-8-7-15-4-3-10-27-15)21-14-5-6-17-22-16(13-26-2)23-24(17)12-14/h3-4,10,14H,5-9,11-13H2,1-2H3,(H2,19,20,21).

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

1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]guanidine has a molecular weight of 376.46 g/mol, XLogP of 0.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]guanidine is sourced from PubChem (CID 110059354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).