1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine

C14H23N3O3S — CID 111215657

IUPAC1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESCCS(=O)(=O)CCN/C(=N\C)NCc1ccccc1OC
InChIInChI=1S/C14H23N3O3S/c1-4-21(18,19)10-9-16-14(15-2)17-11-12-7-5-6-8-13(12)20-3/h5-8H,4,9-11H2,1-3H3,(H2,15,16,17)
InChIKeyFLJYTICQUBFHIP-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.79
Rot. Bonds7

About 1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine

1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111215657) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111215657
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESCCS(=O)(=O)CCN/C(=N\C)NCc1ccccc1OC
InChIInChI=1S/C14H23N3O3S/c1-4-21(18,19)10-9-16-14(15-2)17-11-12-7-5-6-8-13(12)20-3/h5-8H,4,9-11H2,1-3H3,(H2,15,16,17)
InChIKeyFLJYTICQUBFHIP-UHFFFAOYSA-N
XLogP0.79
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.79
H-Bond Donors ≤ 52
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

1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215656
1-(2-ethylsulfonylethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848266
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216372
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111338818
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778467
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217703
1-[3-(4-methoxyphenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217667
1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine
CID 111902871
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215724
1-(2-ethylbutyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111778465
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339958
2-methyl-1-(2-methylsulfonylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555251

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (CID 111215657) is 1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is CCS(=O)(=O)CCN/C(=N\C)NCc1ccccc1OC.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is FLJYTICQUBFHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-4-21(18,19)10-9-16-14(15-2)17-11-12-7-5-6-8-13(12)20-3/h5-8H,4,9-11H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 313.42 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111215657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).