1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C17H24IN3OS — CID 111351449

IUPAC1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccs1)NCCc1cccc(O)c1.I
InChIInChI=1S/C17H23N3OS.HI/c1-2-18-17(20-11-9-16-7-4-12-22-16)19-10-8-14-5-3-6-15(21)13-14;/h3-7,12-13,21H,2,8-11H2,1H3,(H2,18,19,20);1H
InChIKeyPXLNGQSDOLAEIX-UHFFFAOYSA-N
MW445.37 g/mol
LogP3.41
Rot. Bonds7

About 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111351449) has the molecular formula C17H24IN3OS and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111351449
Molecular FormulaC17H24IN3OS
Molecular Weight445.37 g/mol
Exact Mass445.07
IUPAC Name1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccs1)NCCc1cccc(O)c1.I
InChIInChI=1S/C17H23N3OS.HI/c1-2-18-17(20-11-9-16-7-4-12-22-16)19-10-8-14-5-3-6-15(21)13-14;/h3-7,12-13,21H,2,8-11H2,1H3,(H2,18,19,20);1H
InChIKeyPXLNGQSDOLAEIX-UHFFFAOYSA-N
XLogP3.41
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 53.41
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

1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258739
1-ethyl-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257486
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169385
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349001
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111348765
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111796451
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258968
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349839
N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111349875
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340973
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350969

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111351449) is 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1cccs1)NCCc1cccc(O)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is PXLNGQSDOLAEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS.HI/c1-2-18-17(20-11-9-16-7-4-12-22-16)19-10-8-14-5-3-6-15(21)13-14;/h3-7,12-13,21H,2,8-11H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 445.37 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111351449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).