1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine

C13H21N3O3S — CID 111819796

IUPAC1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCc1ccc(N/C(N)=N/CCOCCS(C)(=O)=O)cc1
InChIInChI=1S/C13H21N3O3S/c1-11-3-5-12(6-4-11)16-13(14)15-7-8-19-9-10-20(2,17)18/h3-6H,7-10H2,1-2H3,(H3,14,15,16)
InChIKeyHAMLOBSYPLANCX-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.78
Rot. Bonds7

About 1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine

1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine (PubChem CID 111819796) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
PubChem CID111819796
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
SMILESCc1ccc(N/C(N)=N/CCOCCS(C)(=O)=O)cc1
InChIInChI=1S/C13H21N3O3S/c1-11-3-5-12(6-4-11)16-13(14)15-7-8-19-9-10-20(2,17)18/h3-6H,7-10H2,1-2H3,(H3,14,15,16)
InChIKeyHAMLOBSYPLANCX-UHFFFAOYSA-N
XLogP0.78
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.78
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-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111819779
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
1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819758
1-(4-methylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046601
1-(3,5-dimethylphenyl)-2-(3-methylsulfonylpropyl)guanidine
CID 111067162
2-(3-methylsulfonylpropyl)-1-phenylguanidine;hydroiodide
CID 110912521
2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine
CID 111088991
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
1-(4-methylphenyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035637
2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine
CID 111065202
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067182

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The IUPAC name of 1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine (CID 111819796) is 1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine.
What is the SMILES notation for 1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The canonical SMILES for 1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine is Cc1ccc(N/C(N)=N/CCOCCS(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
The InChIKey is HAMLOBSYPLANCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-11-3-5-12(6-4-11)16-13(14)15-7-8-19-9-10-20(2,17)18/h3-6H,7-10H2,1-2H3,(H3,14,15,16).
What are the key properties of 1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine?
1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine has a molecular weight of 299.40 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine is sourced from PubChem (CID 111819796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).