2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine

C15H23N3O3S — CID 122082138

IUPAC2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
SMILESCc1ccc(C/N=C(\N)NCC2CCCO2)cc1S(C)(=O)=O
InChIInChI=1S/C15H23N3O3S/c1-11-5-6-12(8-14(11)22(2,19)20)9-17-15(16)18-10-13-4-3-7-21-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H3,16,17,18)
InChIKeyBZKNBKOZRCQIOS-UHFFFAOYSA-N
MW325.43 g/mol
LogP0.98
Rot. Bonds5

About 2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine

2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine (PubChem CID 122082138) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
PubChem CID122082138
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
SMILESCc1ccc(C/N=C(\N)NCC2CCCO2)cc1S(C)(=O)=O
InChIInChI=1S/C15H23N3O3S/c1-11-5-6-12(8-14(11)22(2,19)20)9-17-15(16)18-10-13-4-3-7-21-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H3,16,17,18)
InChIKeyBZKNBKOZRCQIOS-UHFFFAOYSA-N
XLogP0.98
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.98
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-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 95292400
2-[(2-methyl-4-sulfamoylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120581676
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111799806
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110916714
1-(cyclobutylmethyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111072803
1-(3-methylbutyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111072757
1-hexyl-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072778
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137597
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111614044
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137596
2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120662757
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120913497

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine (CID 122082138) is 2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine is Cc1ccc(C/N=C(\N)NCC2CCCO2)cc1S(C)(=O)=O.
What is the InChIKey of 2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
The InChIKey is BZKNBKOZRCQIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-11-5-6-12(8-14(11)22(2,19)20)9-17-15(16)18-10-13-4-3-7-21-13/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H3,16,17,18).
What are the key properties of 2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine?
2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine has a molecular weight of 325.43 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 122082138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).