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

C17H30ClIN4OS — CID 111502358

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

N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111502358) has the molecular formula C17H30ClIN4OS and a molecular weight of 500.88 g/mol. Its IUPAC name is N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111502358
• Molecular Formula: C17H30ClIN4OS
• Molecular Weight: 500.88 g/mol
• Exact Mass: 500.09
• IUPAC Name: N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccc(Cl)s1)N1CCN(CC(C)C)CC1.I
• InChI: InChI=1S/C17H29ClN4OS.HI/c1-4-19-17(20-11-14(23)15-5-6-16(18)24-15)22-9-7-21(8-10-22)12-13(2)3;/h5-6,13-14,23H,4,7-12H2,1-3H3,(H,19,20);1H
• InChIKey: IONKXCIMUWCEMO-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 51.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.88
LogP ≤ 5	3.29
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 N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide;hydroiodide (CID 111502358) is N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide;hydroiodide.

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

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

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

The InChIKey is IONKXCIMUWCEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4OS.HI/c1-4-19-17(20-11-14(23)15-5-6-16(18)24-15)22-9-7-21(8-10-22)12-13(2)3;/h5-6,13-14,23H,4,7-12H2,1-3H3,(H,19,20);1H.

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

N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 500.88 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethyl-4-(2-methylpropyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111502358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).