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

C24H38N6O — CID 111419133

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

1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 111419133) has the molecular formula C24H38N6O and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-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-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• PubChem CID: 111419133
• Molecular Formula: C24H38N6O
• Molecular Weight: 426.61 g/mol
• Exact Mass: 426.31
• IUPAC Name: 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-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)N(C)CCOc1cc(C)cc(C)c1
• InChI: InChI=1S/C24H38N6O/c1-5-25-24(29(4)14-15-31-21-17-19(2)16-20(3)18-21)26-12-9-11-23-28-27-22-10-7-6-8-13-30(22)23/h16-18H,5-15H2,1-4H3,(H,25,26)
• InChIKey: OJMSCQSIPBMLDS-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.61
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
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-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-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-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 111419133) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-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-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-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-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-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)N(C)CCOc1cc(C)cc(C)c1.

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

The InChIKey is OJMSCQSIPBMLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O/c1-5-25-24(29(4)14-15-31-21-17-19(2)16-20(3)18-21)26-12-9-11-23-28-27-22-10-7-6-8-13-30(22)23/h16-18H,5-15H2,1-4H3,(H,25,26).

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

1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-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 426.61 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-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 111419133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).