1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine

C17H22ClN3OS — CID 109467911

IUPAC1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
SMILESCCOc1ccc(Cl)cc1CCN/C(N)=N/CCc1cccs1
InChIInChI=1S/C17H22ClN3OS/c1-2-22-16-6-5-14(18)12-13(16)7-9-20-17(19)21-10-8-15-4-3-11-23-15/h3-6,11-12H,2,7-10H2,1H3,(H3,19,20,21)
InChIKeyBGHLOCLCTVKIQI-UHFFFAOYSA-N
MW351.90 g/mol
LogP3.49
Rot. Bonds8

About 1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine

1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine (PubChem CID 109467911) has the molecular formula C17H22ClN3OS and a molecular weight of 351.90 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
PubChem CID109467911
Molecular FormulaC17H22ClN3OS
Molecular Weight351.90 g/mol
Exact Mass351.12
IUPAC Name1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
SMILESCCOc1ccc(Cl)cc1CCN/C(N)=N/CCc1cccs1
InChIInChI=1S/C17H22ClN3OS/c1-2-22-16-6-5-14(18)12-13(16)7-9-20-17(19)21-10-8-15-4-3-11-23-15/h3-6,11-12H,2,7-10H2,1H3,(H3,19,20,21)
InChIKeyBGHLOCLCTVKIQI-UHFFFAOYSA-N
XLogP3.49
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 53.49
H-Bond Donors ≤ 52
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

1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine
CID 109467901
1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 109467900
2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109467868
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111800554
1-[2-(2-chlorophenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111044377
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111812324
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111758113
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101223
1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111100212
2-[2-(5-chloro-2-ethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109467659
4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide
CID 138996591
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111813830

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine (CID 109467911) is 1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine is CCOc1ccc(Cl)cc1CCN/C(N)=N/CCc1cccs1.
What is the InChIKey of 1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is BGHLOCLCTVKIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3OS/c1-2-22-16-6-5-14(18)12-13(16)7-9-20-17(19)21-10-8-15-4-3-11-23-15/h3-6,11-12H,2,7-10H2,1H3,(H3,19,20,21).
What are the key properties of 1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine?
1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 351.90 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 109467911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).