1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine

C20H27N3O2S — CID 111900223

IUPAC1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C20H27N3O2S/c1-4-21-20(23-14-19-7-5-6-16(2)12-19)22-13-17-8-10-18(11-9-17)15-26(3,24)25/h5-12H,4,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyONTHUNCPSJZZAJ-UHFFFAOYSA-N
MW373.52 g/mol
LogP2.79
Rot. Bonds7

About 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine

1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine (PubChem CID 111900223) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
PubChem CID111900223
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C20H27N3O2S/c1-4-21-20(23-14-19-7-5-6-16(2)12-19)22-13-17-8-10-18(11-9-17)15-26(3,24)25/h5-12H,4,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyONTHUNCPSJZZAJ-UHFFFAOYSA-N
XLogP2.79
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.79
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-ethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267486
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111900095
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111900094
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111876690
N-ethyl-3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899980
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111176829
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899728
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111899760
3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111900292
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258045
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111899999
1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899720

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine (CID 111900223) is 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(C)c1)NCc1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The InChIKey is ONTHUNCPSJZZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-4-21-20(23-14-19-7-5-6-16(2)12-19)22-13-17-8-10-18(11-9-17)15-26(3,24)25/h5-12H,4,13-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine has a molecular weight of 373.52 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111900223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).