1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C17H29IN4O3S — CID 111189635

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C17H28N4O3S.HI/c1-3-19-17(21-14-6-8-15(22)9-7-14)20-12-13-4-10-16(11-5-13)25(23,24)18-2;/h4-5,10-11,14-15,18,22H,3,6-9,12H2,1-2H3,(H2,19,20,21);1H
InChIKeyXTKTWJMKUYSQIS-UHFFFAOYSA-N
MW496.42 g/mol
LogP1.57
Rot. Bonds6

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111189635) has the molecular formula C17H29IN4O3S and a molecular weight of 496.42 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111189635
Molecular FormulaC17H29IN4O3S
Molecular Weight496.42 g/mol
Exact Mass496.10
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C17H28N4O3S.HI/c1-3-19-17(21-14-6-8-15(22)9-7-14)20-12-13-4-10-16(11-5-13)25(23,24)18-2;/h4-5,10-11,14-15,18,22H,3,6-9,12H2,1-2H3,(H2,19,20,21);1H
InChIKeyXTKTWJMKUYSQIS-UHFFFAOYSA-N
XLogP1.57
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-cyclopentyl-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110991780
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111189421
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317000
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988679
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111190744
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111189457
1-cyclopropyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110988680
4-[[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 111189760
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111190046
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111923421

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111189635) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XTKTWJMKUYSQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S.HI/c1-3-19-17(21-14-6-8-15(22)9-7-14)20-12-13-4-10-16(11-5-13)25(23,24)18-2;/h4-5,10-11,14-15,18,22H,3,6-9,12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 496.42 g/mol, XLogP of 1.57, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111189635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).