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

C13H26N4O3S — CID 119120963

IUPAC2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine
SMILESCS(=O)(=O)N1CCC(C/N=C(\N)NCC2CCCO2)CC1
InChIInChI=1S/C13H26N4O3S/c1-21(18,19)17-6-4-11(5-7-17)9-15-13(14)16-10-12-3-2-8-20-12/h11-12H,2-10H2,1H3,(H3,14,15,16)
InChIKeyABXHDJADJCAGNC-UHFFFAOYSA-N
MW318.44 g/mol
LogP-0.26
Rot. Bonds5

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

2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine (PubChem CID 119120963) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine
PubChem CID119120963
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC Name2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine
SMILESCS(=O)(=O)N1CCC(C/N=C(\N)NCC2CCCO2)CC1
InChIInChI=1S/C13H26N4O3S/c1-21(18,19)17-6-4-11(5-7-17)9-15-13(14)16-10-12-3-2-8-20-12/h11-12H,2-10H2,1H3,(H3,14,15,16)
InChIKeyABXHDJADJCAGNC-UHFFFAOYSA-N
XLogP-0.26
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111090199
1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(oxolan-2-ylmethyl)urea
CID 91812794
2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine
CID 119118912
2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120662757
(2R)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 124748947
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138357
1-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 47083307
N-[[(2S)-oxolan-2-yl]methyl]-1-sulfamoylpiperidine-4-carboxamide
CID 95158485
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111799806
2-(2-hydroxypropyl)-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119117160
1-(oxolan-2-ylmethyl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine
CID 122082594
2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 122082138

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine (CID 119120963) is 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine is CS(=O)(=O)N1CCC(C/N=C(\N)NCC2CCCO2)CC1.
What is the InChIKey of 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
The InChIKey is ABXHDJADJCAGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-21(18,19)17-6-4-11(5-7-17)9-15-13(14)16-10-12-3-2-8-20-12/h11-12H,2-10H2,1H3,(H3,14,15,16).
What are the key properties of 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine has a molecular weight of 318.44 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 119120963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).