2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

C19H32N4O2S — CID 111558115

IUPAC2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCCC1CCCC(C)C1
InChIInChI=1S/C19H32N4O2S/c1-15-4-3-5-17(14-15)11-13-23-19(21-2)22-12-10-16-6-8-18(9-7-16)26(20,24)25/h6-9,15,17H,3-5,10-14H2,1-2H3,(H2,20,24,25)(H2,21,22,23)
InChIKeyVGXNCWNOSLINQP-UHFFFAOYSA-N
MW380.56 g/mol
LogP2.26
Rot. Bonds7

About 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 111558115) has the molecular formula C19H32N4O2S and a molecular weight of 380.56 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID111558115
Molecular FormulaC19H32N4O2S
Molecular Weight380.56 g/mol
Exact Mass380.22
IUPAC Name2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCCC1CCCC(C)C1
InChIInChI=1S/C19H32N4O2S/c1-15-4-3-5-17(14-15)11-13-23-19(21-2)22-12-10-16-6-8-18(9-7-16)26(20,24)25/h6-9,15,17H,3-5,10-14H2,1-2H3,(H2,20,24,25)(H2,21,22,23)
InChIKeyVGXNCWNOSLINQP-UHFFFAOYSA-N
XLogP2.26
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 52.26
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'}

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Related Compounds

2-[4-[2-[[N'-methyl-N-[2-(3-methylcyclohexyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111558133
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868204
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 109482517
2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111558028
1-amino-2-methyl-3-[2-(3-methylcyclohexyl)ethyl]guanidine
CID 104882276
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111170022
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111529894
2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109403656
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111245416
2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111385944
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111248775
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111623741

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 111558115) is 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCCC1CCCC(C)C1.
What is the InChIKey of 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is VGXNCWNOSLINQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S/c1-15-4-3-5-17(14-15)11-13-23-19(21-2)22-12-10-16-6-8-18(9-7-16)26(20,24)25/h6-9,15,17H,3-5,10-14H2,1-2H3,(H2,20,24,25)(H2,21,22,23).
What are the key properties of 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 380.56 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylcyclohexyl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 111558115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).