1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide

C16H26IN3O3S — CID 111805015

IUPAC1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
SMILESCS(=O)(=O)c1ccc(OCC/N=C(\N)NC2CCCCC2)cc1.I
InChIInChI=1S/C16H25N3O3S.HI/c1-23(20,21)15-9-7-14(8-10-15)22-12-11-18-16(17)19-13-5-3-2-4-6-13;/h7-10,13H,2-6,11-12H2,1H3,(H3,17,18,19);1H
InChIKeyQVSFWNNUHHSCTP-UHFFFAOYSA-N
MW467.37 g/mol
LogP2.32
Rot. Bonds6

About 1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide

1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111805015) has the molecular formula C16H26IN3O3S and a molecular weight of 467.37 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111805015
Molecular FormulaC16H26IN3O3S
Molecular Weight467.37 g/mol
Exact Mass467.07
IUPAC Name1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
SMILESCS(=O)(=O)c1ccc(OCC/N=C(\N)NC2CCCCC2)cc1.I
InChIInChI=1S/C16H25N3O3S.HI/c1-23(20,21)15-9-7-14(8-10-15)22-12-11-18-16(17)19-13-5-3-2-4-6-13;/h7-10,13H,2-6,11-12H2,1H3,(H3,17,18,19);1H
InChIKeyQVSFWNNUHHSCTP-UHFFFAOYSA-N
XLogP2.32
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 52.32
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide
CID 119117520
1-cyclohexyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806172
1-cyclopropyl-2-(2-phenoxyethyl)guanidine
CID 62361569
1-cyclohexyl-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088217
1-cyclohexyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111671281
1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide
CID 126812379
1-cyclopentyl-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 62369394
1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 62364011
1-cyclohexyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111043745
2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine
CID 111071423
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
2-[2-(4-methylsulfonylphenoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111804987

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide (CID 111805015) is 1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide is CS(=O)(=O)c1ccc(OCC/N=C(\N)NC2CCCCC2)cc1.I.
What is the InChIKey of 1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is QVSFWNNUHHSCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.HI/c1-23(20,21)15-9-7-14(8-10-15)22-12-11-18-16(17)19-13-5-3-2-4-6-13;/h7-10,13H,2-6,11-12H2,1H3,(H3,17,18,19);1H.
What are the key properties of 1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide?
1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 467.37 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111805015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).