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

C19H34N6O2 — CID 111648072

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

1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (PubChem CID 111648072) has the molecular formula C19H34N6O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
• PubChem CID: 111648072
• Molecular Formula: C19H34N6O2
• Molecular Weight: 378.52 g/mol
• Exact Mass: 378.27
• IUPAC Name: 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
• SMILES: CCN/C(=N\Cc1nnc2n1CCCCC2)NCCCOCC1CCOC1
• InChI: InChI=1S/C19H34N6O2/c1-2-20-19(21-9-6-11-26-14-16-8-12-27-15-16)22-13-18-24-23-17-7-4-3-5-10-25(17)18/h16H,2-15H2,1H3,(H2,20,21,22)
• InChIKey: QFNPIDSVKMGABY-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.52
LogP ≤ 5	1.50
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-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?

The IUPAC name of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (CID 111648072) is 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

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

The canonical SMILES for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2n1CCCCC2)NCCCOCC1CCOC1.

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

The InChIKey is QFNPIDSVKMGABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O2/c1-2-20-19(21-9-6-11-26-14-16-8-12-27-15-16)22-13-18-24-23-17-7-4-3-5-10-25(17)18/h16H,2-15H2,1H3,(H2,20,21,22).

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

1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine has a molecular weight of 378.52 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is sourced from PubChem (CID 111648072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).