2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

C13H26N4O2S — CID 111090199

IUPAC2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCS(=O)(=O)N1CCC(CN/C(N)=N/CC2CCC2)CC1
InChIInChI=1S/C13H26N4O2S/c1-20(18,19)17-7-5-12(6-8-17)10-16-13(14)15-9-11-3-2-4-11/h11-12H,2-10H2,1H3,(H3,14,15,16)
InChIKeyPQMDOMXKRUYURY-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.36
Rot. Bonds5

About 2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 111090199) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID111090199
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC Name2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCS(=O)(=O)N1CCC(CN/C(N)=N/CC2CCC2)CC1
InChIInChI=1S/C13H26N4O2S/c1-20(18,19)17-7-5-12(6-8-17)10-16-13(14)15-9-11-3-2-4-11/h11-12H,2-10H2,1H3,(H3,14,15,16)
InChIKeyPQMDOMXKRUYURY-UHFFFAOYSA-N
XLogP0.36
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.36
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

2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 119120963
2-(cyclobutylmethyl)-1-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086790
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
2-(cyclobutylmethyl)-1-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077544
1-(cyclobutylmethyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111802070
1-(cyclobutylmethyl)-2-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine
CID 120973103
1-(cyclobutylmethyl)-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111802069
2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 75419046
2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119120999
1-(cyclobutylmethyl)-2-[(3-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 120663205
2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808376
1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119118287

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 111090199) is 2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is CS(=O)(=O)N1CCC(CN/C(N)=N/CC2CCC2)CC1.
What is the InChIKey of 2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is PQMDOMXKRUYURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-20(18,19)17-7-5-12(6-8-17)10-16-13(14)15-9-11-3-2-4-11/h11-12H,2-10H2,1H3,(H3,14,15,16).
What are the key properties of 2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 302.44 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111090199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).