1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine

C17H29ClN4O3S — CID 111308188

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C17H29ClN4O3S/c1-5-26(23,24)22(4)12-6-11-20-17(19-2)21(3)13-14-25-16-9-7-15(18)8-10-16/h7-10H,5-6,11-14H2,1-4H3,(H,19,20)
InChIKeyZMXMFOHKZFMADB-UHFFFAOYSA-N
MW404.96 g/mol
LogP1.90
Rot. Bonds10

About 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine

1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine (PubChem CID 111308188) has the molecular formula C17H29ClN4O3S and a molecular weight of 404.96 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine
PubChem CID111308188
Molecular FormulaC17H29ClN4O3S
Molecular Weight404.96 g/mol
Exact Mass404.16
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C17H29ClN4O3S/c1-5-26(23,24)22(4)12-6-11-20-17(19-2)21(3)13-14-25-16-9-7-15(18)8-10-16/h7-10H,5-6,11-14H2,1-4H3,(H,19,20)
InChIKeyZMXMFOHKZFMADB-UHFFFAOYSA-N
XLogP1.90
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 51.90
H-Bond Donors ≤ 51
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-[2-(4-chlorophenoxy)ethyl]-3-[3-(ethylsulfonylamino)propyl]-1,2-dimethylguanidine
CID 111308468
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308579
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine
CID 111308154
1-[2-(4-chlorophenoxy)ethyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111308272
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308617
3-[3-[ethylsulfonyl(methyl)amino]propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271661
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308087
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide
CID 111308273
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethylguanidine
CID 111500863
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111308109
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111308116
N-[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]-N-methylbutan-1-amine
CID 52580356

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine (CID 111308188) is 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine is CCS(=O)(=O)N(C)CCCN/C(=N\C)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine?
The InChIKey is ZMXMFOHKZFMADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN4O3S/c1-5-26(23,24)22(4)12-6-11-20-17(19-2)21(3)13-14-25-16-9-7-15(18)8-10-16/h7-10H,5-6,11-14H2,1-4H3,(H,19,20).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine?
1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine has a molecular weight of 404.96 g/mol, XLogP of 1.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111308188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).