1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine

C15H25ClN4O3S — CID 111308154

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine
SMILESCCS(=O)(=O)NCCN/C(=N\C)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C15H25ClN4O3S/c1-4-24(21,22)19-10-9-18-15(17-2)20(3)11-12-23-14-7-5-13(16)6-8-14/h5-8,19H,4,9-12H2,1-3H3,(H,17,18)
InChIKeyMXCOAKCLRUVRGF-UHFFFAOYSA-N
MW376.91 g/mol
LogP1.17
Rot. Bonds9

About 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine

1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine (PubChem CID 111308154) has the molecular formula C15H25ClN4O3S and a molecular weight of 376.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine
PubChem CID111308154
Molecular FormulaC15H25ClN4O3S
Molecular Weight376.91 g/mol
Exact Mass376.13
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine
SMILESCCS(=O)(=O)NCCN/C(=N\C)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C15H25ClN4O3S/c1-4-24(21,22)19-10-9-18-15(17-2)20(3)11-12-23-14-7-5-13(16)6-8-14/h5-8,19H,4,9-12H2,1-3H3,(H,17,18)
InChIKeyMXCOAKCLRUVRGF-UHFFFAOYSA-N
XLogP1.17
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 51.17
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-[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-[3-[ethylsulfonyl(methyl)amino]propyl]-1,2-dimethylguanidine
CID 111308188
1-[2-(4-chlorophenoxy)ethyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111308272
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide
CID 111308273
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308617
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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 75420952
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308087
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine
CID 109392178
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111273809

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine (CID 111308154) is 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine is CCS(=O)(=O)NCCN/C(=N\C)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine?
The InChIKey is MXCOAKCLRUVRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4O3S/c1-4-24(21,22)19-10-9-18-15(17-2)20(3)11-12-23-14-7-5-13(16)6-8-14/h5-8,19H,4,9-12H2,1-3H3,(H,17,18).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine?
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine has a molecular weight of 376.91 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111308154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).