2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine

C17H22ClN3OS — CID 111331034

IUPAC2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NC(C)c1cccs1
InChIInChI=1S/C17H22ClN3OS/c1-3-19-17(21-12(2)16-5-4-10-23-16)20-11-15(22)13-6-8-14(18)9-7-13/h4-10,12,15,22H,3,11H2,1-2H3,(H2,19,20,21)
InChIKeyWYCSZWZPPHVGER-UHFFFAOYSA-N
MW351.90 g/mol
LogP3.75
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine (PubChem CID 111331034) has the molecular formula C17H22ClN3OS and a molecular weight of 351.90 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine
PubChem CID111331034
Molecular FormulaC17H22ClN3OS
Molecular Weight351.90 g/mol
Exact Mass351.12
IUPAC Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NC(C)c1cccs1
InChIInChI=1S/C17H22ClN3OS/c1-3-19-17(21-12(2)16-5-4-10-23-16)20-11-15(22)13-6-8-14(18)9-7-13/h4-10,12,15,22H,3,11H2,1-2H3,(H2,19,20,21)
InChIKeyWYCSZWZPPHVGER-UHFFFAOYSA-N
XLogP3.75
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 53.75
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-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111981369
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331043
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111258351
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110981656
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127090
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(1-thiophen-2-ylethyl)guanidine
CID 111331064
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331083
1-[1-(4-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111319799
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005756
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 109494067
1-[1-(2-bromophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111322218
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-(1-thiophen-2-ylethyl)guanidine
CID 109402547

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine (CID 111331034) is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC(O)c1ccc(Cl)cc1)NC(C)c1cccs1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine?
The InChIKey is WYCSZWZPPHVGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3OS/c1-3-19-17(21-12(2)16-5-4-10-23-16)20-11-15(22)13-6-8-14(18)9-7-13/h4-10,12,15,22H,3,11H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine?
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine has a molecular weight of 351.90 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111331034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).