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

C23H35IN6 — CID 111852465

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

1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111852465) has the molecular formula C23H35IN6 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111852465
• Molecular Formula: C23H35IN6
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.20
• IUPAC Name: 1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2n1CCCCC2)NCC1(c2ccccc2)CCCC1.I
• InChI: InChI=1S/C23H34N6.HI/c1-2-24-22(25-17-21-28-27-20-13-7-4-10-16-29(20)21)26-18-23(14-8-9-15-23)19-11-5-3-6-12-19;/h3,5-6,11-12H,2,4,7-10,13-18H2,1H3,(H2,24,25,26);1H
• InChIKey: XCGGSIULTCKWGY-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	4.19
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (CID 111852465) is 1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2n1CCCCC2)NCC1(c2ccccc2)CCCC1.I.

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

The InChIKey is XCGGSIULTCKWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6.HI/c1-2-24-22(25-17-21-28-27-20-13-7-4-10-16-29(20)21)26-18-23(14-8-9-15-23)19-11-5-3-6-12-19;/h3,5-6,11-12H,2,4,7-10,13-18H2,1H3,(H2,24,25,26);1H.

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

1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 522.48 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111852465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).