1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C17H29IN4O3S — CID 111811713

IUPAC1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOCCNS(=O)(=O)c1cccc(C/N=C(\N)NC2CCCCC2)c1.I
InChIInChI=1S/C17H28N4O3S.HI/c1-24-11-10-20-25(22,23)16-9-5-6-14(12-16)13-19-17(18)21-15-7-3-2-4-8-15;/h5-6,9,12,15,20H,2-4,7-8,10-11,13H2,1H3,(H3,18,19,21);1H
InChIKeyMNLNUJXEMWHVTH-UHFFFAOYSA-N
MW496.42 g/mol
LogP1.97
Rot. Bonds8

About 1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111811713) has the molecular formula C17H29IN4O3S and a molecular weight of 496.42 g/mol. Its IUPAC name is 1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111811713
Molecular FormulaC17H29IN4O3S
Molecular Weight496.42 g/mol
Exact Mass496.10
IUPAC Name1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCOCCNS(=O)(=O)c1cccc(C/N=C(\N)NC2CCCCC2)c1.I
InChIInChI=1S/C17H28N4O3S.HI/c1-24-11-10-20-25(22,23)16-9-5-6-14(12-16)13-19-17(18)21-15-7-3-2-4-8-15;/h5-6,9,12,15,20H,2-4,7-8,10-11,13H2,1H3,(H3,18,19,21);1H
InChIKeyMNLNUJXEMWHVTH-UHFFFAOYSA-N
XLogP1.97
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 51.97
H-Bond Donors ≤ 53
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

1-cyclobutyl-2-[[3-(ethylsulfamoyl)phenyl]methyl]guanidine
CID 122098577
1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111811681
N'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111811655
2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111811710
2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111811705
1-cyclohexyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111094714
1-cyclohexyl-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111043745
1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine
CID 62505388
3-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 16786055
N-cyclohexyl-4-(2-methoxyethylsulfamoyl)benzamide
CID 51297166
2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
CID 62367888
1-cyclohexyl-2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072198

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111811713) is 1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is COCCNS(=O)(=O)c1cccc(C/N=C(\N)NC2CCCCC2)c1.I.
What is the InChIKey of 1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MNLNUJXEMWHVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S.HI/c1-24-11-10-20-25(22,23)16-9-5-6-14(12-16)13-19-17(18)21-15-7-3-2-4-8-15;/h5-6,9,12,15,20H,2-4,7-8,10-11,13H2,1H3,(H3,18,19,21);1H.
What are the key properties of 1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 496.42 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111811713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).