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

C19H28N6O — CID 111339027

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

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (PubChem CID 111339027) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
• PubChem CID: 111339027
• Molecular Formula: C19H28N6O
• Molecular Weight: 356.47 g/mol
• Exact Mass: 356.23
• IUPAC Name: 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
• SMILES: C/N=C(\NCCc1ccccc1OC)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H28N6O/c1-20-19(21-12-11-15-8-5-6-9-16(15)26-2)22-14-18-24-23-17-10-4-3-7-13-25(17)18/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H2,20,21,22)
• InChIKey: KCILTVYBUHTPBO-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.47
LogP ≤ 5	1.92
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-(2-methoxyphenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?

The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (CID 111339027) is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

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

The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is C/N=C(\NCCc1ccccc1OC)NCc1nnc2n1CCCCC2.

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

The InChIKey is KCILTVYBUHTPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-20-19(21-12-11-15-8-5-6-9-16(15)26-2)22-14-18-24-23-17-10-4-3-7-13-25(17)18/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H2,20,21,22).

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

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine has a molecular weight of 356.47 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is sourced from PubChem (CID 111339027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).