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

C20H29FN6O — CID 111681102

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

1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (PubChem CID 111681102) has the molecular formula C20H29FN6O and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-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-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
• PubChem CID: 111681102
• Molecular Formula: C20H29FN6O
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.24
• IUPAC Name: 1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
• SMILES: C/N=C(/NCCc1nnc2n1CCCCC2)NCC(C)Oc1cccc(F)c1
• InChI: InChI=1S/C20H29FN6O/c1-15(28-17-8-6-7-16(21)13-17)14-24-20(22-2)23-11-10-19-26-25-18-9-4-3-5-12-27(18)19/h6-8,13,15H,3-5,9-12,14H2,1-2H3,(H2,22,23,24)
• InChIKey: VONRXZDIARXZHB-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2-(3-fluorophenoxy)propyl]-2-methyl-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-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (CID 111681102) is 1-[2-(3-fluorophenoxy)propyl]-2-methyl-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-[2-(3-fluorophenoxy)propyl]-2-methyl-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-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is C/N=C(/NCCc1nnc2n1CCCCC2)NCC(C)Oc1cccc(F)c1.

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

The InChIKey is VONRXZDIARXZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O/c1-15(28-17-8-6-7-16(21)13-17)14-24-20(22-2)23-11-10-19-26-25-18-9-4-3-5-12-27(18)19/h6-8,13,15H,3-5,9-12,14H2,1-2H3,(H2,22,23,24).

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

1-[2-(3-fluorophenoxy)propyl]-2-methyl-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 388.49 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-fluorophenoxy)propyl]-2-methyl-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 111681102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).