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

C19H36N6O — CID 111944885

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

1-(4-ethoxybutyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 111944885) has the molecular formula C19H36N6O and a molecular weight of 364.54 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-(4-ethoxybutyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• PubChem CID: 111944885
• Molecular Formula: C19H36N6O
• Molecular Weight: 364.54 g/mol
• Exact Mass: 364.30
• IUPAC Name: 1-(4-ethoxybutyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• SMILES: CCN/C(=N\CCCc1nnc2n1CCCCC2)NCCCCOCC
• InChI: InChI=1S/C19H36N6O/c1-3-20-19(21-13-7-9-16-26-4-2)22-14-10-12-18-24-23-17-11-6-5-8-15-25(17)18/h3-16H2,1-2H3,(H2,20,21,22)
• InChIKey: KBGDUTUCHINCRI-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.54
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 111944885) is 1-(4-ethoxybutyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

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

The canonical SMILES for 1-(4-ethoxybutyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is CCN/C(=N\CCCc1nnc2n1CCCCC2)NCCCCOCC.

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

The InChIKey is KBGDUTUCHINCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O/c1-3-20-19(21-13-7-9-16-26-4-2)22-14-10-12-18-24-23-17-11-6-5-8-15-25(17)18/h3-16H2,1-2H3,(H2,20,21,22).

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

1-(4-ethoxybutyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine has a molecular weight of 364.54 g/mol, XLogP of 2.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethoxybutyl)-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is sourced from PubChem (CID 111944885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).