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

C22H34N6 — CID 109465032

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

1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (PubChem CID 109465032) has the molecular formula C22H34N6 and a molecular weight of 382.56 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)-2-methylpropyl]-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-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
• PubChem CID: 109465032
• Molecular Formula: C22H34N6
• Molecular Weight: 382.56 g/mol
• Exact Mass: 382.28
• IUPAC Name: 1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
• SMILES: CCc1ccc(C(C)(C)CN/C(=N\C)NCc2nnc3n2CCCCC3)cc1
• InChI: InChI=1S/C22H34N6/c1-5-17-10-12-18(13-11-17)22(2,3)16-25-21(23-4)24-15-20-27-26-19-9-7-6-8-14-28(19)20/h10-13H,5-9,14-16H2,1-4H3,(H2,23,24,25)
• InChIKey: DGKBPLSAMMMVKN-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.56
LogP ≤ 5	3.21
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-[2-(4-ethylphenyl)-2-methylpropyl]-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-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (CID 109465032) is 1-[2-(4-ethylphenyl)-2-methylpropyl]-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-(4-ethylphenyl)-2-methylpropyl]-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-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is CCc1ccc(C(C)(C)CN/C(=N\C)NCc2nnc3n2CCCCC3)cc1.

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

The InChIKey is DGKBPLSAMMMVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6/c1-5-17-10-12-18(13-11-17)22(2,3)16-25-21(23-4)24-15-20-27-26-19-9-7-6-8-14-28(19)20/h10-13H,5-9,14-16H2,1-4H3,(H2,23,24,25).

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

1-[2-(4-ethylphenyl)-2-methylpropyl]-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 382.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-ethylphenyl)-2-methylpropyl]-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 109465032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).