1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine

C17H26N4O2S — CID 111208688

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C17H26N4O2S/c1-19-17(20-11-10-14-6-3-2-4-7-14)21-13-15-8-5-9-16(12-15)24(18,22)23/h5-6,8-9,12H,2-4,7,10-11,13H2,1H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyWHVGHGUQQSZAPE-UHFFFAOYSA-N
MW350.49 g/mol
LogP1.89
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 111208688) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID111208688
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C17H26N4O2S/c1-19-17(20-11-10-14-6-3-2-4-7-14)21-13-15-8-5-9-16(12-15)24(18,22)23/h5-6,8-9,12H,2-4,7,10-11,13H2,1H3,(H2,18,22,23)(H2,19,20,21)
InChIKeyWHVGHGUQQSZAPE-UHFFFAOYSA-N
XLogP1.89
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.89
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

2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111199024
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111793728
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111395418
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111562242
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111793715
3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111209113
1-(2-methoxyethyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110939967
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111208423
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111793714
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111209457
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111245880
1-[2-(cyclohexen-1-yl)ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylguanidine
CID 111209446

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine (CID 111208688) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine is C/N=C(\NCCC1=CCCCC1)NCc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is WHVGHGUQQSZAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-19-17(20-11-10-14-6-3-2-4-7-14)21-13-15-8-5-9-16(12-15)24(18,22)23/h5-6,8-9,12H,2-4,7,10-11,13H2,1H3,(H2,18,22,23)(H2,19,20,21).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 350.49 g/mol, XLogP of 1.89, 6 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]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111208688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).