1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide

C17H33IN4O3S — CID 111209329

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N1CCOCC1)NCCC1=CCCCC1.I
InChIInChI=1S/C17H32N4O3S.HI/c1-2-18-17(19-9-8-16-6-4-3-5-7-16)20-10-15-25(22,23)21-11-13-24-14-12-21;/h6H,2-5,7-15H2,1H3,(H2,18,19,20);1H
InChIKeyNCUQPNCUEXYQSY-UHFFFAOYSA-N
MW500.45 g/mol
LogP1.71
Rot. Bonds8

About 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111209329) has the molecular formula C17H33IN4O3S and a molecular weight of 500.45 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
PubChem CID111209329
Molecular FormulaC17H33IN4O3S
Molecular Weight500.45 g/mol
Exact Mass500.13
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)(=O)N1CCOCC1)NCCC1=CCCCC1.I
InChIInChI=1S/C17H32N4O3S.HI/c1-2-18-17(19-9-8-16-6-4-3-5-7-16)20-10-15-25(22,23)21-11-13-24-14-12-21;/h6H,2-5,7-15H2,1H3,(H2,18,19,20);1H
InChIKeyNCUQPNCUEXYQSY-UHFFFAOYSA-N
XLogP1.71
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 51.71
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833259
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111208928
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111209754
1-ethyl-2-(2-morpholin-4-ylsulfonylethyl)-3-propan-2-ylguanidine;hydroiodide
CID 111127439
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967118
2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111208497
1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111209479
2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111152361
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111209199
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769614
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111512443
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111209160

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 111209329) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)N1CCOCC1)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is NCUQPNCUEXYQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3S.HI/c1-2-18-17(19-9-8-16-6-4-3-5-7-16)20-10-15-25(22,23)21-11-13-24-14-12-21;/h6H,2-5,7-15H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111209329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).