1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C20H34FIN4O2S — CID 109445376

IUPAC1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC(C(C)C)N1CCCC1.I
InChIInChI=1S/C20H33FN4O2S.HI/c1-15(2)19(25-9-5-6-10-25)13-24-20(22-3)23-12-17-11-18(21)8-7-16(17)14-28(4,26)27;/h7-8,11,15,19H,5-6,9-10,12-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyBVYJPBZONOULAH-UHFFFAOYSA-N
MW540.49 g/mol
LogP2.77
Rot. Bonds8

About 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 109445376) has the molecular formula C20H34FIN4O2S and a molecular weight of 540.49 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID109445376
Molecular FormulaC20H34FIN4O2S
Molecular Weight540.49 g/mol
Exact Mass540.14
IUPAC Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC(C(C)C)N1CCCC1.I
InChIInChI=1S/C20H33FN4O2S.HI/c1-15(2)19(25-9-5-6-10-25)13-24-20(22-3)23-12-17-11-18(21)8-7-16(17)14-28(4,26)27;/h7-8,11,15,19H,5-6,9-10,12-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyBVYJPBZONOULAH-UHFFFAOYSA-N
XLogP2.77
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.49
LogP ≤ 52.77
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoroethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445366
1-(2,2-dicyclopropylethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445672
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine
CID 109445633
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 109444461
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 109445937
1-[2-(4-chlorophenoxy)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445368
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109445081
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 109444567
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109445378
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445336

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 109445376) is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is C/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC(C(C)C)N1CCCC1.I.
What is the InChIKey of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is BVYJPBZONOULAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O2S.HI/c1-15(2)19(25-9-5-6-10-25)13-24-20(22-3)23-12-17-11-18(21)8-7-16(17)14-28(4,26)27;/h7-8,11,15,19H,5-6,9-10,12-14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 540.49 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 109445376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).