2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide

C17H23ClIN3OS — CID 111501898

IUPAC2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NCCc1ccccc1.I
InChIInChI=1S/C17H22ClN3OS.HI/c1-2-19-17(20-11-10-13-6-4-3-5-7-13)21-12-14(22)15-8-9-16(18)23-15;/h3-9,14,22H,2,10-12H2,1H3,(H2,19,20,21);1H
InChIKeyHXLDZUMXTKWIEV-UHFFFAOYSA-N
MW479.82 g/mol
LogP3.85
Rot. Bonds7

About 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111501898) has the molecular formula C17H23ClIN3OS and a molecular weight of 479.82 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111501898
Molecular FormulaC17H23ClIN3OS
Molecular Weight479.82 g/mol
Exact Mass479.03
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NCCc1ccccc1.I
InChIInChI=1S/C17H22ClN3OS.HI/c1-2-19-17(20-11-10-13-6-4-3-5-7-13)21-12-14(22)15-8-9-16(18)23-15;/h3-9,14,22H,2,10-12H2,1H3,(H2,19,20,21);1H
InChIKeyHXLDZUMXTKWIEV-UHFFFAOYSA-N
XLogP3.85
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.82
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111502072
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111702140
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 111494994
1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111495525
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111702643
1-ethyl-2-(2-methylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136184
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136014
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111990094
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-3-phenylpropyl]-3-ethylguanidine
CID 111702248
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111702190
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-cyclobutyl-3-ethylguanidine;hydroiodide
CID 119153667
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111701801

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide (CID 111501898) is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(Cl)s1)NCCc1ccccc1.I.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is HXLDZUMXTKWIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3OS.HI/c1-2-19-17(20-11-10-13-6-4-3-5-7-13)21-12-14(22)15-8-9-16(18)23-15;/h3-9,14,22H,2,10-12H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 479.82 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111501898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).