1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine

C15H23N3O2S — CID 119146547

IUPAC1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCS(=O)(=O)Cc1ccccc1C/N=C(\N)NC1CCCC1
InChIInChI=1S/C15H23N3O2S/c1-21(19,20)11-13-7-3-2-6-12(13)10-17-15(16)18-14-8-4-5-9-14/h2-3,6-7,14H,4-5,8-11H2,1H3,(H3,16,17,18)
InChIKeyRMNCPPPECZOSAO-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.58
Rot. Bonds5

About 1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine

1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine (PubChem CID 119146547) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
PubChem CID119146547
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCS(=O)(=O)Cc1ccccc1C/N=C(\N)NC1CCCC1
InChIInChI=1S/C15H23N3O2S/c1-21(19,20)11-13-7-3-2-6-12(13)10-17-15(16)18-14-8-4-5-9-14/h2-3,6-7,14H,4-5,8-11H2,1H3,(H3,16,17,18)
InChIKeyRMNCPPPECZOSAO-UHFFFAOYSA-N
XLogP1.58
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.58
H-Bond Donors ≤ 52
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

1-(cyclobutylmethyl)-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111799829
1-tert-butyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111799832
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111799806
1-cyclopropyl-2-[(2-methylphenyl)methyl]guanidine
CID 62364183
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111799844
1-cyclopentyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 47086552
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
CID 111799780
2-[(2-chlorophenyl)methyl]-1-cyclopropylguanidine
CID 62364373
3-methyl-N'-[[2-(methylsulfonylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 86778441
1-cycloheptyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028847
1-cyclopropyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110914065
1-cyclopentyl-2-[2-(2-methylphenyl)ethyl]guanidine
CID 78989923

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine (CID 119146547) is 1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine is CS(=O)(=O)Cc1ccccc1C/N=C(\N)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The InChIKey is RMNCPPPECZOSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-21(19,20)11-13-7-3-2-6-12(13)10-17-15(16)18-14-8-4-5-9-14/h2-3,6-7,14H,4-5,8-11H2,1H3,(H3,16,17,18).
What are the key properties of 1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine?
1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine has a molecular weight of 309.43 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[[2-(methylsulfonylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 119146547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).