1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine

C20H32N6O2 — CID 111399327

About 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine

1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (PubChem CID 111399327) has the molecular formula C20H32N6O2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
• PubChem CID: 111399327
• Molecular Formula: C20H32N6O2
• Molecular Weight: 388.52 g/mol
• Exact Mass: 388.26
• IUPAC Name: 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
• SMILES: CCN/C(=N\CCCOCc1ccco1)NCCc1nnc2n1CCCCC2
• InChI: InChI=1S/C20H32N6O2/c1-2-21-20(22-11-7-14-27-16-17-8-6-15-28-17)23-12-10-19-25-24-18-9-4-3-5-13-26(18)19/h6,8,15H,2-5,7,9-14,16H2,1H3,(H2,21,22,23)
• InChIKey: NWKYOGUJTIRFAF-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 89.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.52
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?

The IUPAC name of 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (CID 111399327) is 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?

The canonical SMILES for 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is CCN/C(=N\CCCOCc1ccco1)NCCc1nnc2n1CCCCC2.

What is the InChIKey of 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?

The InChIKey is NWKYOGUJTIRFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2/c1-2-21-20(22-11-7-14-27-16-17-8-6-15-28-17)23-12-10-19-25-24-18-9-4-3-5-13-26(18)19/h6,8,15H,2-5,7,9-14,16H2,1H3,(H2,21,22,23).

What are the key properties of 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?

1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine has a molecular weight of 388.52 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111399327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).