2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide

C14H25IN4O2S — CID 111066380

IUPAC2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCC/N=C(\N)Nc1ccc(C)cc1.I
InChIInChI=1S/C14H24N4O2S.HI/c1-4-21(19,20)18(3)11-5-10-16-14(15)17-13-8-6-12(2)7-9-13;/h6-9H,4-5,10-11H2,1-3H3,(H3,15,16,17);1H
InChIKeyOQTADEKBQIUAEO-UHFFFAOYSA-N
MW440.35 g/mol
LogP2.01
Rot. Bonds7

About 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide

2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111066380) has the molecular formula C14H25IN4O2S and a molecular weight of 440.35 g/mol. Its IUPAC name is 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111066380
Molecular FormulaC14H25IN4O2S
Molecular Weight440.35 g/mol
Exact Mass440.07
IUPAC Name2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCCS(=O)(=O)N(C)CCC/N=C(\N)Nc1ccc(C)cc1.I
InChIInChI=1S/C14H24N4O2S.HI/c1-4-21(19,20)18(3)11-5-10-16-14(15)17-13-8-6-12(2)7-9-13;/h6-9H,4-5,10-11H2,1-3H3,(H3,15,16,17);1H
InChIKeyOQTADEKBQIUAEO-UHFFFAOYSA-N
XLogP2.01
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1H-inden-5-yl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111066403
1-(3-chloro-4-methoxyphenyl)-2-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine
CID 111066425
2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine
CID 111084897
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111066570
1-(4-methylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046601
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111066358
1-(3,4-dimethylphenyl)-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111076217
3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide
CID 111068206
2-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylphenyl)guanidine
CID 111078721
2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine
CID 111065202
2-[2-(4-ethylphenyl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111802723
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111066396

Frequently Asked Questions

What is the IUPAC name of 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111066380) is 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide is CCS(=O)(=O)N(C)CCC/N=C(\N)Nc1ccc(C)cc1.I.
What is the InChIKey of 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is OQTADEKBQIUAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S.HI/c1-4-21(19,20)18(3)11-5-10-16-14(15)17-13-8-6-12(2)7-9-13;/h6-9H,4-5,10-11H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 440.35 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111066380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).