1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine

C18H21Cl2N3O3S — CID 111805006

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
SMILESCC(N/C(N)=N/CCOc1ccc(S(C)(=O)=O)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2N3O3S/c1-12(16-8-3-13(19)11-17(16)20)23-18(21)22-9-10-26-14-4-6-15(7-5-14)27(2,24)25/h3-8,11-12H,9-10H2,1-2H3,(H3,21,22,23)
InChIKeyMJAJDYSODIKCLX-UHFFFAOYSA-N
MW430.36 g/mol
LogP3.44
Rot. Bonds7

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine

1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine (PubChem CID 111805006) has the molecular formula C18H21Cl2N3O3S and a molecular weight of 430.36 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
PubChem CID111805006
Molecular FormulaC18H21Cl2N3O3S
Molecular Weight430.36 g/mol
Exact Mass429.07
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
SMILESCC(N/C(N)=N/CCOc1ccc(S(C)(=O)=O)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H21Cl2N3O3S/c1-12(16-8-3-13(19)11-17(16)20)23-18(21)22-9-10-26-14-4-6-15(7-5-14)27(2,24)25/h3-8,11-12H,9-10H2,1-2H3,(H3,21,22,23)
InChIKeyMJAJDYSODIKCLX-UHFFFAOYSA-N
XLogP3.44
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 53.44
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-[1-(2,4-dichlorophenyl)ethyl]-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111802911
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-4-methylsulfonylbenzamide
CID 9441444
tert-butyl 3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]propanoate
CID 111804944
3-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 111072627
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
2-[2-(benzylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine
CID 111062441
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111810063
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037915
2-[3-(cyclopropylmethoxy)propyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111035285
2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111804987

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine (CID 111805006) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine is CC(N/C(N)=N/CCOc1ccc(S(C)(=O)=O)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
The InChIKey is MJAJDYSODIKCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3S/c1-12(16-8-3-13(19)11-17(16)20)23-18(21)22-9-10-26-14-4-6-15(7-5-14)27(2,24)25/h3-8,11-12H,9-10H2,1-2H3,(H3,21,22,23).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine has a molecular weight of 430.36 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111805006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).