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

C22H35IN6 — CID 111298630

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

2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111298630) has the molecular formula C22H35IN6 and a molecular weight of 510.47 g/mol. Its IUPAC name is 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111298630
• Molecular Formula: C22H35IN6
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.20
• IUPAC Name: 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCc1nnc2n1CCCCC2)NC(C)c1ccc(CC(C)C)cc1.I
• InChI: InChI=1S/C22H34N6.HI/c1-16(2)14-18-9-11-19(12-10-18)17(3)25-22(23-4)24-15-21-27-26-20-8-6-5-7-13-28(20)21;/h9-12,16-17H,5-8,13-15H2,1-4H3,(H2,23,24,25);1H
• InChIKey: MBHMFWRITHMAKF-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	4.25
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 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (CID 111298630) is 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1nnc2n1CCCCC2)NC(C)c1ccc(CC(C)C)cc1.I.

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

The InChIKey is MBHMFWRITHMAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6.HI/c1-16(2)14-18-9-11-19(12-10-18)17(3)25-22(23-4)24-15-21-27-26-20-8-6-5-7-13-28(20)21;/h9-12,16-17H,5-8,13-15H2,1-4H3,(H2,23,24,25);1H.

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

2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 510.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111298630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).