N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide

C19H26ClIN4O2S — CID 111502038

About N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide

N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111502038) has the molecular formula C19H26ClIN4O2S and a molecular weight of 536.87 g/mol. Its IUPAC name is N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111502038
• Molecular Formula: C19H26ClIN4O2S
• Molecular Weight: 536.87 g/mol
• Exact Mass: 536.05
• IUPAC Name: N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCN(c2ccccc2O)CC1.I
• InChI: InChI=1S/C19H25ClN4O2S.HI/c1-2-21-19(22-13-16(26)17-7-8-18(20)27-17)24-11-9-23(10-12-24)14-5-3-4-6-15(14)25;/h3-8,16,25-26H,2,9-13H2,1H3,(H,21,22);1H
• InChIKey: SFKDQJJYMVVVPY-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 71.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.87
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide (CID 111502038) is N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCN(c2ccccc2O)CC1.I.

What is the InChIKey of N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is SFKDQJJYMVVVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S.HI/c1-2-21-19(22-13-16(26)17-7-8-18(20)27-17)24-11-9-23(10-12-24)14-5-3-4-6-15(14)25;/h3-8,16,25-26H,2,9-13H2,1H3,(H,21,22);1H.

What are the key properties of N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide?

N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 536.87 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111502038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).