1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine

C14H22ClN3O2S — CID 111196350

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCS(C)(=O)=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3O2S/c1-3-16-14(18-10-11-21(2,19)20)17-9-8-12-4-6-13(15)7-5-12/h4-7H,3,8-11H2,1-2H3,(H2,16,17,18)
InChIKeyJMOYYWMNJHUJLL-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.48
Rot. Bonds7

About 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine (PubChem CID 111196350) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
PubChem CID111196350
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCS(C)(=O)=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3O2S/c1-3-16-14(18-10-11-21(2,19)20)17-9-8-12-4-6-13(15)7-5-12/h4-7H,3,8-11H2,1-2H3,(H2,16,17,18)
InChIKeyJMOYYWMNJHUJLL-UHFFFAOYSA-N
XLogP1.48
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.48
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-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111196936
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111196445
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111196653
2-(3-benzylsulfonylpropyl)-1-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111196747
1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111196363
3-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111196626
1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169691
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine
CID 111197170
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
2-[3-(2,4-dichlorophenyl)propyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111720294
ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
CID 111197049
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine
CID 111197354

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine (CID 111196350) is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine is CCN/C(=N\CCS(C)(=O)=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine?
The InChIKey is JMOYYWMNJHUJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-3-16-14(18-10-11-21(2,19)20)17-9-8-12-4-6-13(15)7-5-12/h4-7H,3,8-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine?
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine has a molecular weight of 331.87 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 111196350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).