2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine

C16H21N3O2S — CID 111101223

IUPAC2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCCOc1cc(C/N=C(\N)NCCc2cccs2)ccc1O
InChIInChI=1S/C16H21N3O2S/c1-2-21-15-10-12(5-6-14(15)20)11-19-16(17)18-8-7-13-4-3-9-22-13/h3-6,9-10,20H,2,7-8,11H2,1H3,(H3,17,18,19)
InChIKeyNOUJKLLGTFRYDW-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.50
Rot. Bonds7

About 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine

2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111101223) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111101223
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCCOc1cc(C/N=C(\N)NCCc2cccs2)ccc1O
InChIInChI=1S/C16H21N3O2S/c1-2-21-15-10-12(5-6-14(15)20)11-19-16(17)18-8-7-13-4-3-9-22-13/h3-6,9-10,20H,2,7-8,11H2,1H3,(H3,17,18,19)
InChIKeyNOUJKLLGTFRYDW-UHFFFAOYSA-N
XLogP2.50
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111812324
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111054119
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111048186
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111039079
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111054028
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101141
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805044
2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111079364
1-[2-(5-chloro-2-ethoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 109467911
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047898
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111813830
4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111072105

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111101223) is 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine is CCOc1cc(C/N=C(\N)NCCc2cccs2)ccc1O.
What is the InChIKey of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is NOUJKLLGTFRYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-2-21-15-10-12(5-6-14(15)20)11-19-16(17)18-8-7-13-4-3-9-22-13/h3-6,9-10,20H,2,7-8,11H2,1H3,(H3,17,18,19).
What are the key properties of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 319.43 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111101223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).