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

C21H33IN6O — CID 111402872

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

2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111402872) has the molecular formula C21H33IN6O and a molecular weight of 512.44 g/mol. Its IUPAC name is 2-methyl-1-[3-(1-phenylethoxy)propyl]-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-[3-(1-phenylethoxy)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111402872
• Molecular Formula: C21H33IN6O
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.18
• IUPAC Name: 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOC(C)c1ccccc1)NCc1nnc2n1CCCCC2.I
• InChI: InChI=1S/C21H32N6O.HI/c1-17(18-10-5-3-6-11-18)28-15-9-13-23-21(22-2)24-16-20-26-25-19-12-7-4-8-14-27(19)20;/h3,5-6,10-11,17H,4,7-9,12-16H2,1-2H3,(H2,22,23,24);1H
• InChIKey: LFYACEZELOPRCN-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(1-phenylethoxy)propyl]-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-[3-(1-phenylethoxy)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (CID 111402872) is 2-methyl-1-[3-(1-phenylethoxy)propyl]-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-[3-(1-phenylethoxy)propyl]-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-[3-(1-phenylethoxy)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCCOC(C)c1ccccc1)NCc1nnc2n1CCCCC2.I.

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

The InChIKey is LFYACEZELOPRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O.HI/c1-17(18-10-5-3-6-11-18)28-15-9-13-23-21(22-2)24-16-20-26-25-19-12-7-4-8-14-27(19)20;/h3,5-6,10-11,17H,4,7-9,12-16H2,1-2H3,(H2,22,23,24);1H.

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

2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111402872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).