1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine

C17H28N4O2S — CID 111785851

IUPAC1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCC1)NCc1ccccc1C
InChIInChI=1S/C17H28N4O2S/c1-14-6-3-4-9-16(14)13-20-17(18-2)19-10-11-24(22,23)21-12-15-7-5-8-15/h3-4,6,9,15,21H,5,7-8,10-13H2,1-2H3,(H2,18,19,20)
InChIKeyKKUMLQAVMXHVFL-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.38
Rot. Bonds8

About 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine

1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine (PubChem CID 111785851) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
PubChem CID111785851
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCC1)NCc1ccccc1C
InChIInChI=1S/C17H28N4O2S/c1-14-6-3-4-9-16(14)13-20-17(18-2)19-10-11-24(22,23)21-12-15-7-5-8-15/h3-4,6,9,15,21H,5,7-8,10-13H2,1-2H3,(H2,18,19,20)
InChIKeyKKUMLQAVMXHVFL-UHFFFAOYSA-N
XLogP1.38
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.38
H-Bond Donors ≤ 53
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-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111779215
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111780668
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111782852
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828177
1-[2-(benzylsulfamoyl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111576723
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111785014
1-[2-(benzylsulfamoyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111635236
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359981
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360894
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360860
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
CID 111786516
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111783502

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine (CID 111785851) is 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine is C/N=C(\NCCS(=O)(=O)NCC1CCC1)NCc1ccccc1C.
What is the InChIKey of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The InChIKey is KKUMLQAVMXHVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-14-6-3-4-9-16(14)13-20-17(18-2)19-10-11-24(22,23)21-12-15-7-5-8-15/h3-4,6,9,15,21H,5,7-8,10-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine has a molecular weight of 352.50 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111785851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).