1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C19H32FIN4O2S — CID 109445336

IUPAC1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C)C1CCCC1)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C19H31FN4O2S.HI/c1-21-19(22-10-11-24(2)18-6-4-5-7-18)23-13-16-12-17(20)9-8-15(16)14-27(3,25)26;/h8-9,12,18H,4-7,10-11,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyAYMIIXDPIYYVHO-UHFFFAOYSA-N
MW526.46 g/mol
LogP2.53
Rot. Bonds8

About 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109445336) has the molecular formula C19H32FIN4O2S and a molecular weight of 526.46 g/mol. Its IUPAC name is 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109445336
Molecular FormulaC19H32FIN4O2S
Molecular Weight526.46 g/mol
Exact Mass526.13
IUPAC Name1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C)C1CCCC1)NCc1cc(F)ccc1CS(C)(=O)=O.I
InChIInChI=1S/C19H31FN4O2S.HI/c1-21-19(22-10-11-24(2)18-6-4-5-7-18)23-13-16-12-17(20)9-8-15(16)14-27(3,25)26;/h8-9,12,18H,4-7,10-11,13-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyAYMIIXDPIYYVHO-UHFFFAOYSA-N
XLogP2.53
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 52.53
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-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111903228
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109444489
1-(4-cyclopentylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109446422
3-[[N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109444444
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine
CID 109446219
1-(3,3-dimethylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445696
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 109445953
1-cyclopropyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 111824714
1-(3-cyclopentyl-3-ethoxypropyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109446404
1-[3-(cyclopropylmethoxy)propyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109444796
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109445160
1-(2,2-dicyclopropylethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445672

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 109445336) is 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(C)C1CCCC1)NCc1cc(F)ccc1CS(C)(=O)=O.I.
What is the InChIKey of 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is AYMIIXDPIYYVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O2S.HI/c1-21-19(22-10-11-24(2)18-6-4-5-7-18)23-13-16-12-17(20)9-8-15(16)14-27(3,25)26;/h8-9,12,18H,4-7,10-11,13-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 526.46 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109445336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).