1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C17H29IN4O2S — CID 109469665

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2cccc(S(=O)(=O)NC)c2)CCC1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-4-17(9-6-10-17)13-21-16(18-2)20-12-14-7-5-8-15(11-14)24(22,23)19-3;/h5,7-8,11,19H,4,6,9-10,12-13H2,1-3H3,(H2,18,20,21);1H
InChIKeyQSXXWEMCQVDISR-UHFFFAOYSA-N
MW480.42 g/mol
LogP2.46
Rot. Bonds7

About 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109469665) has the molecular formula C17H29IN4O2S and a molecular weight of 480.42 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109469665
Molecular FormulaC17H29IN4O2S
Molecular Weight480.42 g/mol
Exact Mass480.11
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2cccc(S(=O)(=O)NC)c2)CCC1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-4-17(9-6-10-17)13-21-16(18-2)20-12-14-7-5-8-15(11-14)24(22,23)19-3;/h5,7-8,11,19H,4,6,9-10,12-13H2,1-3H3,(H2,18,20,21);1H
InChIKeyQSXXWEMCQVDISR-UHFFFAOYSA-N
XLogP2.46
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109468588
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855343
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852839
1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109469717
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109469503
3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 109470566
2-(dimethylamino)-N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109469314
N-[3-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 109468800
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111358075
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109469475
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111609761
1-(3-butoxypropyl)-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111239392

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 109469665) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CCC1(CN/C(=N\C)NCc2cccc(S(=O)(=O)NC)c2)CCC1.I.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is QSXXWEMCQVDISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S.HI/c1-4-17(9-6-10-17)13-21-16(18-2)20-12-14-7-5-8-15(11-14)24(22,23)19-3;/h5,7-8,11,19H,4,6,9-10,12-13H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 480.42 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109469665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).