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

C19H36IN7O2 — CID 111658421

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

1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111658421) has the molecular formula C19H36IN7O2 and a molecular weight of 521.45 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-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-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111658421
• Molecular Formula: C19H36IN7O2
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.20
• IUPAC Name: 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2n1CCCCC2)NCC(C)(O)CN1CCOCC1.I
• InChI: InChI=1S/C19H35N7O2.HI/c1-3-20-18(22-14-19(2,27)15-25-9-11-28-12-10-25)21-13-17-24-23-16-7-5-4-6-8-26(16)17;/h27H,3-15H2,1-2H3,(H2,20,21,22);1H
• InChIKey: WQOSCIXULBPFJV-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 99.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-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-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide (CID 111658421) is 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-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-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-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-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1nnc2n1CCCCC2)NCC(C)(O)CN1CCOCC1.I.

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

The InChIKey is WQOSCIXULBPFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O2.HI/c1-3-20-18(22-14-19(2,27)15-25-9-11-28-12-10-25)21-13-17-24-23-16-7-5-4-6-8-26(16)17;/h27H,3-15H2,1-2H3,(H2,20,21,22);1H.

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

1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111658421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).