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

C22H33FN6 — CID 111625008

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

1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (PubChem CID 111625008) has the molecular formula C22H33FN6 and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
• PubChem CID: 111625008
• Molecular Formula: C22H33FN6
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.28
• IUPAC Name: 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
• SMILES: CCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCc1nnc2n1CCCCC2
• InChI: InChI=1S/C22H33FN6/c1-4-24-21(26-16-22(2,3)17-9-8-10-18(23)15-17)25-13-12-20-28-27-19-11-6-5-7-14-29(19)20/h8-10,15H,4-7,11-14,16H2,1-3H3,(H2,24,25,26)
• InChIKey: RACAXUWLOHTHMS-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (CID 111625008) is 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

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

The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is CCN/C(=N\CC(C)(C)c1cccc(F)c1)NCCc1nnc2n1CCCCC2.

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

The InChIKey is RACAXUWLOHTHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN6/c1-4-24-21(26-16-22(2,3)17-9-8-10-18(23)15-17)25-13-12-20-28-27-19-11-6-5-7-14-29(19)20/h8-10,15H,4-7,11-14,16H2,1-3H3,(H2,24,25,26).

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

1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine has a molecular weight of 400.55 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111625008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).