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

C24H38N6 — CID 111694474

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

1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 111694474) has the molecular formula C24H38N6 and a molecular weight of 410.61 g/mol. Its IUPAC name is 1-(2-ethyl-2-phenylbutyl)-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-(2-ethyl-2-phenylbutyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• PubChem CID: 111694474
• Molecular Formula: C24H38N6
• Molecular Weight: 410.61 g/mol
• Exact Mass: 410.32
• IUPAC Name: 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• SMILES: CCC(CC)(CN/C(=N\C)NCCCc1nnc2n1CCCCC2)c1ccccc1
• InChI: InChI=1S/C24H38N6/c1-4-24(5-2,20-13-8-6-9-14-20)19-27-23(25-3)26-17-12-16-22-29-28-21-15-10-7-11-18-30(21)22/h6,8-9,13-14H,4-5,7,10-12,15-19H2,1-3H3,(H2,25,26,27)
• InChIKey: ZICPYOBVYHHLSE-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.61
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-ethyl-2-phenylbutyl)-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-(2-ethyl-2-phenylbutyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 111694474) is 1-(2-ethyl-2-phenylbutyl)-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-(2-ethyl-2-phenylbutyl)-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-(2-ethyl-2-phenylbutyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is CCC(CC)(CN/C(=N\C)NCCCc1nnc2n1CCCCC2)c1ccccc1.

What is the InChIKey of 1-(2-ethyl-2-phenylbutyl)-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 ZICPYOBVYHHLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6/c1-4-24(5-2,20-13-8-6-9-14-20)19-27-23(25-3)26-17-12-16-22-29-28-21-15-10-7-11-18-30(21)22/h6,8-9,13-14H,4-5,7,10-12,15-19H2,1-3H3,(H2,25,26,27).

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

1-(2-ethyl-2-phenylbutyl)-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 410.61 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethyl-2-phenylbutyl)-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 111694474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).