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

C19H24ClN3O3S — CID 111835911

IUPAC1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(S(C)(=O)=O)cc1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O3S/c1-21-19(22-12-11-15-3-5-16(20)6-4-15)23-13-14-26-17-7-9-18(10-8-17)27(2,24)25/h3-10H,11-14H2,1-2H3,(H2,21,22,23)
InChIKeyKJPAPCHGVVALCW-UHFFFAOYSA-N
MW409.94 g/mol
LogP2.53
Rot. Bonds8

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

1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine (PubChem CID 111835911) has the molecular formula C19H24ClN3O3S and a molecular weight of 409.94 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
PubChem CID111835911
Molecular FormulaC19H24ClN3O3S
Molecular Weight409.94 g/mol
Exact Mass409.12
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(S(C)(=O)=O)cc1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O3S/c1-21-19(22-12-11-15-3-5-16(20)6-4-15)23-13-14-26-17-7-9-18(10-8-17)27(2,24)25/h3-10H,11-14H2,1-2H3,(H2,21,22,23)
InChIKeyKJPAPCHGVVALCW-UHFFFAOYSA-N
XLogP2.53
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613909
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111839873
1-(2-ethoxyethyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614093
2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111005609
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613160
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111169818
2-methyl-1-[2-(4-methylsulfonylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472101
2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111005608
1-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111986619
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111169817
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(4-phenoxyphenyl)methyl]guanidine
CID 111614883
1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613234

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine (CID 111835911) is 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine is C/N=C(/NCCOc1ccc(S(C)(=O)=O)cc1)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The InChIKey is KJPAPCHGVVALCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3S/c1-21-19(22-12-11-15-3-5-16(20)6-4-15)23-13-14-26-17-7-9-18(10-8-17)27(2,24)25/h3-10H,11-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine has a molecular weight of 409.94 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111835911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).