2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine

C16H20FN3OS — CID 111805044

IUPAC2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCOCc1cc(C/N=C(\N)NCCc2cccs2)ccc1F
InChIInChI=1S/C16H20FN3OS/c1-21-11-13-9-12(4-5-15(13)17)10-20-16(18)19-7-6-14-3-2-8-22-14/h2-5,8-9H,6-7,10-11H2,1H3,(H3,18,19,20)
InChIKeyMUKOWSVEEWQKIT-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.68
Rot. Bonds7

About 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine

2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111805044) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111805044
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCOCc1cc(C/N=C(\N)NCCc2cccs2)ccc1F
InChIInChI=1S/C16H20FN3OS/c1-21-11-13-9-12(4-5-15(13)17)10-20-16(18)19-7-6-14-3-2-8-22-14/h2-5,8-9H,6-7,10-11H2,1H3,(H3,18,19,20)
InChIKeyMUKOWSVEEWQKIT-UHFFFAOYSA-N
XLogP2.68
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.68
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-[[3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111054028
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111039079
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine
CID 111805072
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-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111079364
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111805056
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101223
1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805029
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101141
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111108944
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111758113

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111805044) is 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is COCc1cc(C/N=C(\N)NCCc2cccs2)ccc1F.
What is the InChIKey of 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is MUKOWSVEEWQKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-21-11-13-9-12(4-5-15(13)17)10-20-16(18)19-7-6-14-3-2-8-22-14/h2-5,8-9H,6-7,10-11H2,1H3,(H3,18,19,20).
What are the key properties of 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 321.42 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111805044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).