2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine

C17H23N3OS — CID 111054119

IUPAC2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCCOCc1ccc(C/N=C(\N)NCCc2cccs2)cc1
InChIInChI=1S/C17H23N3OS/c1-2-21-13-15-7-5-14(6-8-15)12-20-17(18)19-10-9-16-4-3-11-22-16/h3-8,11H,2,9-10,12-13H2,1H3,(H3,18,19,20)
InChIKeyJKQPMYSHJMYRIG-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.93
Rot. Bonds8

About 2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine

2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111054119) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111054119
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCCOCc1ccc(C/N=C(\N)NCCc2cccs2)cc1
InChIInChI=1S/C17H23N3OS/c1-2-21-13-15-7-5-14(6-8-15)12-20-17(18)19-10-9-16-4-3-11-22-16/h3-8,11H,2,9-10,12-13H2,1H3,(H3,18,19,20)
InChIKeyJKQPMYSHJMYRIG-UHFFFAOYSA-N
XLogP2.93
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.93
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

2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111079364
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101223
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111054028
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805044
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111039079
4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111072105
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047340
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111048186
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047412
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101141

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111054119) is 2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is CCOCc1ccc(C/N=C(\N)NCCc2cccs2)cc1.
What is the InChIKey of 2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is JKQPMYSHJMYRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-2-21-13-15-7-5-14(6-8-15)12-20-17(18)19-10-9-16-4-3-11-22-16/h3-8,11H,2,9-10,12-13H2,1H3,(H3,18,19,20).
What are the key properties of 2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 317.46 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111054119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).