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

C18H34N6O2 — CID 111406803

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

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 111406803) has the molecular formula C18H34N6O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• PubChem CID: 111406803
• Molecular Formula: C18H34N6O2
• Molecular Weight: 366.51 g/mol
• Exact Mass: 366.27
• IUPAC Name: 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• SMILES: C/N=C(\NCCCOCCOC)NCCCc1nnc2n1CCCCC2
• InChI: InChI=1S/C18H34N6O2/c1-19-18(21-11-7-13-26-15-14-25-2)20-10-6-9-17-23-22-16-8-4-3-5-12-24(16)17/h3-15H2,1-2H3,(H2,19,20,21)
• InChIKey: ZOHPZFZYAJMEBX-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.51
LogP ≤ 5	1.16
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-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 111406803) is 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[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-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine?

The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is C/N=C(\NCCCOCCOC)NCCCc1nnc2n1CCCCC2.

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

The InChIKey is ZOHPZFZYAJMEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6O2/c1-19-18(21-11-7-13-26-15-14-25-2)20-10-6-9-17-23-22-16-8-4-3-5-12-24(16)17/h3-15H2,1-2H3,(H2,19,20,21).

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

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine has a molecular weight of 366.51 g/mol, XLogP of 1.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is sourced from PubChem (CID 111406803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).