2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine

C17H21ClFN3O2S — CID 111702025

IUPAC2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NCCOc1cccc(F)c1
InChIInChI=1S/C17H21ClFN3O2S/c1-2-20-17(22-11-14(23)15-6-7-16(18)25-15)21-8-9-24-13-5-3-4-12(19)10-13/h3-7,10,14,23H,2,8-9,11H2,1H3,(H2,20,21,22)
InChIKeyYDWAFTDGJUFWML-UHFFFAOYSA-N
MW385.89 g/mol
LogP3.21
Rot. Bonds8

About 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine (PubChem CID 111702025) has the molecular formula C17H21ClFN3O2S and a molecular weight of 385.89 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
PubChem CID111702025
Molecular FormulaC17H21ClFN3O2S
Molecular Weight385.89 g/mol
Exact Mass385.10
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NCCOc1cccc(F)c1
InChIInChI=1S/C17H21ClFN3O2S/c1-2-20-17(22-11-14(23)15-6-7-16(18)25-15)21-8-9-24-13-5-3-4-12(19)10-13/h3-7,10,14,23H,2,8-9,11H2,1H3,(H2,20,21,22)
InChIKeyYDWAFTDGJUFWML-UHFFFAOYSA-N
XLogP3.21
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 111180331
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-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712670
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111701757
2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 111151555
2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 110952618
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 111895756
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111501898
1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 110926794
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522782
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111502280

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine (CID 111702025) is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(Cl)s1)NCCOc1cccc(F)c1.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine?
The InChIKey is YDWAFTDGJUFWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O2S/c1-2-20-17(22-11-14(23)15-6-7-16(18)25-15)21-8-9-24-13-5-3-4-12(19)10-13/h3-7,10,14,23H,2,8-9,11H2,1H3,(H2,20,21,22).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine?
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine has a molecular weight of 385.89 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine is sourced from PubChem (CID 111702025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).