1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine

C16H27N3O3S — CID 111819758

IUPAC1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/CCOCCS(C)(=O)=O
InChIInChI=1S/C16H27N3O3S/c1-4-13-7-6-8-14(5-2)15(13)19-16(17)18-9-10-22-11-12-23(3,20)21/h6-8H,4-5,9-12H2,1-3H3,(H3,17,18,19)
InChIKeyNODBOATWGSGMNF-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.60
Rot. Bonds9

About 1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine

1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine (PubChem CID 111819758) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
PubChem CID111819758
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/CCOCCS(C)(=O)=O
InChIInChI=1S/C16H27N3O3S/c1-4-13-7-6-8-14(5-2)15(13)19-16(17)18-9-10-22-11-12-23(3,20)21/h6-8H,4-5,9-12H2,1-3H3,(H3,17,18,19)
InChIKeyNODBOATWGSGMNF-UHFFFAOYSA-N
XLogP1.60
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.60
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-(2,6-diethylphenyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111067173
2-[2-(2-butoxyethoxy)ethyl]-1-(2,6-diethylphenyl)guanidine
CID 111821789
2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111075012
1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111819779
1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819796
1-(2,6-diethylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046599
2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111812125
2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111819790
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819792
2-[3-(benzenesulfonyl)propyl]-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111085320
1-(2,6-diethylphenyl)-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111752106
1-(2,6-diethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029217

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The IUPAC name of 1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine (CID 111819758) is 1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine is CCc1cccc(CC)c1N/C(N)=N/CCOCCS(C)(=O)=O.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The InChIKey is NODBOATWGSGMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-4-13-7-6-8-14(5-2)15(13)19-16(17)18-9-10-22-11-12-23(3,20)21/h6-8H,4-5,9-12H2,1-3H3,(H3,17,18,19).
What are the key properties of 1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine has a molecular weight of 341.48 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine is sourced from PubChem (CID 111819758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).