1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine

C16H25N3O2S — CID 122099393

IUPAC1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/CC2(CS(C)(=O)=O)CCC2)cc1C
InChIInChI=1S/C16H25N3O2S/c1-12-5-6-14(9-13(12)2)19-15(17)18-10-16(7-4-8-16)11-22(3,20)21/h5-6,9H,4,7-8,10-11H2,1-3H3,(H3,17,18,19)
InChIKeyINJAPAHYBRGMGY-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.24
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine

1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine (PubChem CID 122099393) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
PubChem CID122099393
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/CC2(CS(C)(=O)=O)CCC2)cc1C
InChIInChI=1S/C16H25N3O2S/c1-12-5-6-14(9-13(12)2)19-15(17)18-10-16(7-4-8-16)11-22(3,20)21/h5-6,9H,4,7-8,10-11H2,1-3H3,(H3,17,18,19)
InChIKeyINJAPAHYBRGMGY-UHFFFAOYSA-N
XLogP2.24
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.24
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

1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine
CID 111824757
1-(2,5-difluorophenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
CID 122099377
2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine
CID 111722133
1-tert-butyl-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
CID 122099394
2-[(1-ethylcyclobutyl)methyl]-1-(4-methylphenyl)guanidine
CID 111969294
1-(3,4-dimethylphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046592
2-[(1-ethylcyclobutyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111969293
2-(2-cyclopropylsulfonylethyl)-1-(3,4-dimethylphenyl)guanidine
CID 122099318
1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045047
1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111067617
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylsulfonylcyclopropyl)methyl]guanidine
CID 120662740
1-(3,5-dimethylphenyl)-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 111969315

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine (CID 122099393) is 1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine is Cc1ccc(N/C(N)=N/CC2(CS(C)(=O)=O)CCC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine?
The InChIKey is INJAPAHYBRGMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-12-5-6-14(9-13(12)2)19-15(17)18-10-16(7-4-8-16)11-22(3,20)21/h5-6,9H,4,7-8,10-11H2,1-3H3,(H3,17,18,19).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine has a molecular weight of 323.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine is sourced from PubChem (CID 122099393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).