1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine

C20H34N4O3S — CID 111398381

IUPAC1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1cccc(CS(=O)(=O)NC)c1
InChIInChI=1S/C20H34N4O3S/c1-21-20(23-12-7-13-27-19-10-4-3-5-11-19)24-15-17-8-6-9-18(14-17)16-28(25,26)22-2/h6,8-9,14,19,22H,3-5,7,10-13,15-16H2,1-2H3,(H2,21,23,24)
InChIKeyYCGVYCIMBYQEMG-UHFFFAOYSA-N
MW410.58 g/mol
LogP2.14
Rot. Bonds10

About 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine

1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111398381) has the molecular formula C20H34N4O3S and a molecular weight of 410.58 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111398381
Molecular FormulaC20H34N4O3S
Molecular Weight410.58 g/mol
Exact Mass410.24
IUPAC Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1cccc(CS(=O)(=O)NC)c1
InChIInChI=1S/C20H34N4O3S/c1-21-20(23-12-7-13-27-19-10-4-3-5-11-19)24-15-17-8-6-9-18(14-17)16-28(25,26)22-2/h6,8-9,14,19,22H,3-5,7,10-13,15-16H2,1-2H3,(H2,21,23,24)
InChIKeyYCGVYCIMBYQEMG-UHFFFAOYSA-N
XLogP2.14
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 52.14
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'}

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Related Compounds

3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111398307
3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111398306
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine
CID 111130566
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130565
2-[3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111768398
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111134639
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111398130
1-[[3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111768327
3-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632441
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111398093
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111397763
1-(5-cyclohexyloxypentyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763672

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111398381) is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine is C/N=C(\NCCCOC1CCCCC1)NCc1cccc(CS(=O)(=O)NC)c1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is YCGVYCIMBYQEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3S/c1-21-20(23-12-7-13-27-19-10-4-3-5-11-19)24-15-17-8-6-9-18(14-17)16-28(25,26)22-2/h6,8-9,14,19,22H,3-5,7,10-13,15-16H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 410.58 g/mol, XLogP of 2.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111398381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).