1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide

C21H32ClIN4OS — CID 111702395

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111702395) has the molecular formula C21H32ClIN4OS and a molecular weight of 550.94 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111702395
• Molecular Formula: C21H32ClIN4OS
• Molecular Weight: 550.94 g/mol
• Exact Mass: 550.10
• IUPAC Name: 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN(C)C(C)C)NCC(O)c1ccc(Cl)s1.I
• InChI: InChI=1S/C21H31ClN4OS.HI/c1-5-23-21(25-13-18(27)19-10-11-20(22)28-19)24-12-16-8-6-7-9-17(16)14-26(4)15(2)3;/h6-11,15,18,27H,5,12-14H2,1-4H3,(H2,23,24,25);1H
• InChIKey: IDVOTWJIVWOUGK-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.94
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
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 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide (CID 111702395) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN(C)C(C)C)NCC(O)c1ccc(Cl)s1.I.

What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is IDVOTWJIVWOUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4OS.HI/c1-5-23-21(25-13-18(27)19-10-11-20(22)28-19)24-12-16-8-6-7-9-17(16)14-26(4)15(2)3;/h6-11,15,18,27H,5,12-14H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 550.94 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111702395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).