1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide

C22H35IN4O3S — CID 109439142

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide (PubChem CID 109439142) has the molecular formula C22H35IN4O3S and a molecular weight of 562.52 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 109439142
• Molecular Formula: C22H35IN4O3S
• Molecular Weight: 562.52 g/mol
• Exact Mass: 562.15
• IUPAC Name: 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1C(=O)COc2ccccc21)NC1CCCC(S(=O)CC)C1.I
• InChI: InChI=1S/C22H34N4O3S.HI/c1-3-23-22(25-17-9-7-10-18(15-17)30(28)4-2)24-13-8-14-26-19-11-5-6-12-20(19)29-16-21(26)27;/h5-6,11-12,17-18H,3-4,7-10,13-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: IKSVOPWGBUCFOH-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide (CID 109439142) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1C(=O)COc2ccccc21)NC1CCCC(S(=O)CC)C1.I.

What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?

The InChIKey is IKSVOPWGBUCFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S.HI/c1-3-23-22(25-17-9-7-10-18(15-17)30(28)4-2)24-13-8-14-26-19-11-5-6-12-20(19)29-16-21(26)27;/h5-6,11-12,17-18H,3-4,7-10,13-16H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 562.52 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109439142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).