1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine

C14H23N3O2S — CID 110950928

IUPAC1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCS(C)(=O)=O)N(C)Cc1ccccc1
InChIInChI=1S/C14H23N3O2S/c1-4-15-14(16-10-11-20(3,18)19)17(2)12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,15,16)
InChIKeyZMJPHKXLNDLURZ-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.13
Rot. Bonds6

About 1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine

1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine (PubChem CID 110950928) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
PubChem CID110950928
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCS(C)(=O)=O)N(C)Cc1ccccc1
InChIInChI=1S/C14H23N3O2S/c1-4-15-14(16-10-11-20(3,18)19)17(2)12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,15,16)
InChIKeyZMJPHKXLNDLURZ-UHFFFAOYSA-N
XLogP1.13
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.13
H-Bond Donors ≤ 51
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-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(2-methylsulfonylethyl)guanidine
CID 111289077
1-[(2-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 111275835
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111294490
2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
CID 110950747
1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951401
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine
CID 111305705
3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285941
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307940
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307939
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-sulfamoylethyl)guanidine
CID 111305923
methyl 5-[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]pentanoate
CID 110950776

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine (CID 110950928) is 1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine is CCN/C(=N\CCS(C)(=O)=O)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine?
The InChIKey is ZMJPHKXLNDLURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-4-15-14(16-10-11-20(3,18)19)17(2)12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,15,16).
What are the key properties of 1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine?
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine has a molecular weight of 297.42 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 110950928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).