2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine

C17H22ClN3OS — CID 111755349

IUPAC2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)NCCc1cccs1
InChIInChI=1S/C17H22ClN3OS/c1-2-19-17(20-10-9-13-6-5-11-23-13)21-12-16(22)14-7-3-4-8-15(14)18/h3-8,11,16,22H,2,9-10,12H2,1H3,(H2,19,20,21)
InChIKeyLUSAIJWPMMCFEG-UHFFFAOYSA-N
MW351.90 g/mol
LogP3.23
Rot. Bonds7

About 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine

2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111755349) has the molecular formula C17H22ClN3OS and a molecular weight of 351.90 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111755349
Molecular FormulaC17H22ClN3OS
Molecular Weight351.90 g/mol
Exact Mass351.12
IUPAC Name2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccccc1Cl)NCCc1cccs1
InChIInChI=1S/C17H22ClN3OS/c1-2-19-17(20-10-9-13-6-5-11-23-13)21-12-16(22)14-7-3-4-8-15(14)18/h3-8,11,16,22H,2,9-10,12H2,1H3,(H2,19,20,21)
InChIKeyLUSAIJWPMMCFEG-UHFFFAOYSA-N
XLogP3.23
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 53.23
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'}

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Related Compounds

2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111998771
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111755390
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111999455
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111755224
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 109494067
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111757302
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine
CID 111548611
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111348908
1-[2-(2-butoxyethoxy)ethyl]-2-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111988635
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111998580
tert-butyl N-[3-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111999225

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine (CID 111755349) is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC(O)c1ccccc1Cl)NCCc1cccs1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is LUSAIJWPMMCFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3OS/c1-2-19-17(20-10-9-13-6-5-11-23-13)21-12-16(22)14-7-3-4-8-15(14)18/h3-8,11,16,22H,2,9-10,12H2,1H3,(H2,19,20,21).
What are the key properties of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine?
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 351.90 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111755349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).