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

C14H26N6O — CID 110935162

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

1-(2-methoxyethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 110935162) has the molecular formula C14H26N6O and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-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-(2-methoxyethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• PubChem CID: 110935162
• Molecular Formula: C14H26N6O
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.22
• IUPAC Name: 1-(2-methoxyethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• SMILES: COCCN/C(N)=N/CCCc1nnc2n1CCCCC2
• InChI: InChI=1S/C14H26N6O/c1-21-11-9-17-14(15)16-8-5-7-13-19-18-12-6-3-2-4-10-20(12)13/h2-11H2,1H3,(H3,15,16,17)
• InChIKey: FZGRPWFHKLQPDA-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 90.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.40
LogP ≤ 5	0.49
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-(2-methoxyethyl)-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-(2-methoxyethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 110935162) is 1-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is COCCN/C(N)=N/CCCc1nnc2n1CCCCC2.

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

The InChIKey is FZGRPWFHKLQPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6O/c1-21-11-9-17-14(15)16-8-5-7-13-19-18-12-6-3-2-4-10-20(12)13/h2-11H2,1H3,(H3,15,16,17).

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

1-(2-methoxyethyl)-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 294.40 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethyl)-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 110935162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).