1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine

C22H36N4O3S — CID 111946731

IUPAC1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCC1CCCC1)NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C22H36N4O3S/c1-23-22(24-14-4-8-18-6-2-3-7-18)25-16-19-10-12-21(13-11-19)30(27,28)26-17-20-9-5-15-29-20/h10-13,18,20,26H,2-9,14-17H2,1H3,(H2,23,24,25)
InChIKeyFKFNDZRDJRZWBD-UHFFFAOYSA-N
MW436.62 g/mol
LogP2.78
Rot. Bonds10

About 1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine

1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111946731) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is 1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111946731
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Name1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCC1CCCC1)NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C22H36N4O3S/c1-23-22(24-14-4-8-18-6-2-3-7-18)25-16-19-10-12-21(13-11-19)30(27,28)26-17-20-9-5-15-29-20/h10-13,18,20,26H,2-9,14-17H2,1H3,(H2,23,24,25)
InChIKeyFKFNDZRDJRZWBD-UHFFFAOYSA-N
XLogP2.78
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 52.78
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

1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111223182
1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 110965313
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111846542
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111605330
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111208826
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111898278
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111265531
2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111962082
2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110917508
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 109428389
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111261527
3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111947135

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine (CID 111946731) is 1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine is C/N=C(\NCCCC1CCCC1)NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1.
What is the InChIKey of 1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is FKFNDZRDJRZWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-23-22(24-14-4-8-18-6-2-3-7-18)25-16-19-10-12-21(13-11-19)30(27,28)26-17-20-9-5-15-29-20/h10-13,18,20,26H,2-9,14-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 436.62 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111946731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).