1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine

C16H24F2N4O2S — CID 111920797

IUPAC1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCS(C)(=O)=O)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C16H24F2N4O2S/c1-3-19-16(20-7-9-25(2,23)24)21-13-6-8-22(11-13)15-5-4-12(17)10-14(15)18/h4-5,10,13H,3,6-9,11H2,1-2H3,(H2,19,20,21)
InChIKeyOPBVJPNRAIAHTJ-UHFFFAOYSA-N
MW374.46 g/mol
LogP1.14
Rot. Bonds6

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine (PubChem CID 111920797) has the molecular formula C16H24F2N4O2S and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
PubChem CID111920797
Molecular FormulaC16H24F2N4O2S
Molecular Weight374.46 g/mol
Exact Mass374.16
IUPAC Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCS(C)(=O)=O)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C16H24F2N4O2S/c1-3-19-16(20-7-9-25(2,23)24)21-13-6-8-22(11-13)15-5-4-12(17)10-14(15)18/h4-5,10,13H,3,6-9,11H2,1-2H3,(H2,19,20,21)
InChIKeyOPBVJPNRAIAHTJ-UHFFFAOYSA-N
XLogP1.14
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.14
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

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111993944
methyl 6-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
CID 111920537
N-cyclopropyl-2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111921054
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111921157
ethyl 4-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]butanoate
CID 111920799
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111920690
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111920913
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
CID 111920815
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111920813
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111920529
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111920665
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111920908

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine (CID 111920797) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine is CCN/C(=N\CCS(C)(=O)=O)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine?
The InChIKey is OPBVJPNRAIAHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4O2S/c1-3-19-16(20-7-9-25(2,23)24)21-13-6-8-22(11-13)15-5-4-12(17)10-14(15)18/h4-5,10,13H,3,6-9,11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine?
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine has a molecular weight of 374.46 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 111920797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).