2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine

C18H31N3O2S — CID 111799780

IUPAC2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/Cc1ccccc1CS(C)(=O)=O
InChIInChI=1S/C18H31N3O2S/c1-3-4-5-6-7-10-13-20-18(19)21-14-16-11-8-9-12-17(16)15-24(2,22)23/h8-9,11-12H,3-7,10,13-15H2,1-2H3,(H3,19,20,21)
InChIKeyLWNWMRLJFFWXGY-UHFFFAOYSA-N
MW353.53 g/mol
LogP3.00
Rot. Bonds11

About 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine

2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine (PubChem CID 111799780) has the molecular formula C18H31N3O2S and a molecular weight of 353.53 g/mol. Its IUPAC name is 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine.

Molecular Properties

Compound Name2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
PubChem CID111799780
Molecular FormulaC18H31N3O2S
Molecular Weight353.53 g/mol
Exact Mass353.21
IUPAC Name2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
SMILESCCCCCCCCN/C(N)=N/Cc1ccccc1CS(C)(=O)=O
InChIInChI=1S/C18H31N3O2S/c1-3-4-5-6-7-10-13-20-18(19)21-14-16-11-8-9-12-17(16)15-24(2,22)23/h8-9,11-12H,3-7,10,13-15H2,1-2H3,(H3,19,20,21)
InChIKeyLWNWMRLJFFWXGY-UHFFFAOYSA-N
XLogP3.00
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
CID 111824666
1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111077305
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111799844
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine
CID 111034457
1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111799832
1-butyl-2-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111064355
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine
CID 111824706
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111824705
1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799829
2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111045824
1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 119146547
1-hexyl-2-(3-methylsulfonylpropyl)guanidine
CID 111067170

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine?
The IUPAC name of 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine (CID 111799780) is 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine.
What is the SMILES notation for 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine?
The canonical SMILES for 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine is CCCCCCCCN/C(N)=N/Cc1ccccc1CS(C)(=O)=O.
What is the InChIKey of 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine?
The InChIKey is LWNWMRLJFFWXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S/c1-3-4-5-6-7-10-13-20-18(19)21-14-16-11-8-9-12-17(16)15-24(2,22)23/h8-9,11-12H,3-7,10,13-15H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine?
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine has a molecular weight of 353.53 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine is sourced from PubChem (CID 111799780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).