1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide

C14H25IN4O2S — CID 111899620

IUPAC1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCc1cccc(C)c1.I
InChIInChI=1S/C14H24N4O2S.HI/c1-4-21(19,20)18-9-8-16-14(15-3)17-11-13-7-5-6-12(2)10-13;/h5-7,10,18H,4,8-9,11H2,1-3H3,(H2,15,16,17);1H
InChIKeyIOPMVZKARUMDKO-UHFFFAOYSA-N
MW440.35 g/mol
LogP1.22
Rot. Bonds7

About 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide

1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111899620) has the molecular formula C14H25IN4O2S and a molecular weight of 440.35 g/mol. Its IUPAC name is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111899620
Molecular FormulaC14H25IN4O2S
Molecular Weight440.35 g/mol
Exact Mass440.07
IUPAC Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCc1cccc(C)c1.I
InChIInChI=1S/C14H24N4O2S.HI/c1-4-21(19,20)18-9-8-16-14(15-3)17-11-13-7-5-6-12(2)10-13;/h5-7,10,18H,4,8-9,11H2,1-3H3,(H2,15,16,17);1H
InChIKeyIOPMVZKARUMDKO-UHFFFAOYSA-N
XLogP1.22
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 51.22
H-Bond Donors ≤ 53
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-(ethylsulfonylamino)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243816
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111226213
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214
1-[2-(ethylsulfonylamino)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854332
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111900094
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111685359
2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111899600
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111900095
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350315
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111901027
2-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111900589

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111899620) is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide is CCS(=O)(=O)NCCN/C(=N\C)NCc1cccc(C)c1.I.
What is the InChIKey of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is IOPMVZKARUMDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S.HI/c1-4-21(19,20)18-9-8-16-14(15-3)17-11-13-7-5-6-12(2)10-13;/h5-7,10,18H,4,8-9,11H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 440.35 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111899620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).