1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

C22H36N4O2S — CID 111208893

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NCCC1=CCCCC1
InChIInChI=1S/C22H36N4O2S/c1-4-23-22(24-15-14-19-8-6-5-7-9-19)25-16-20-10-12-21(13-11-20)17-29(27,28)26-18(2)3/h8,10-13,18,26H,4-7,9,14-17H2,1-3H3,(H2,23,24,25)
InChIKeyATJUEMBXULNZKS-UHFFFAOYSA-N
MW420.62 g/mol
LogP3.46
Rot. Bonds10

About 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111208893) has the molecular formula C22H36N4O2S and a molecular weight of 420.62 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111208893
Molecular FormulaC22H36N4O2S
Molecular Weight420.62 g/mol
Exact Mass420.26
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NCCC1=CCCCC1
InChIInChI=1S/C22H36N4O2S/c1-4-23-22(24-15-14-19-8-6-5-7-9-19)25-16-20-10-12-21(13-11-20)17-29(27,28)26-18(2)3/h8,10-13,18,26H,4-7,9,14-17H2,1-3H3,(H2,23,24,25)
InChIKeyATJUEMBXULNZKS-UHFFFAOYSA-N
XLogP3.46
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 53.46
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111208369
2-[(4-cyanophenyl)methyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine
CID 111208438
1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111942740
1-cyclopropyl-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987917
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-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967118
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111209126
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111392258
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine
CID 111209754
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111190046
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111209160
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111716574

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111208893) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is ATJUEMBXULNZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2S/c1-4-23-22(24-15-14-19-8-6-5-7-9-19)25-16-20-10-12-21(13-11-20)17-29(27,28)26-18(2)3/h8,10-13,18,26H,4-7,9,14-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 420.62 g/mol, XLogP of 3.46, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111208893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).