1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H38FIN4O2S — CID 109446086

IUPAC1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCN(CCC)CCCN/C(=N/Cc1cc(F)ccc1CS(C)(=O)=O)NCC.I
InChIInChI=1S/C21H37FN4O2S.HI/c1-5-12-26(13-6-2)14-8-11-24-21(23-7-3)25-16-19-15-20(22)10-9-18(19)17-29(4,27)28;/h9-10,15H,5-8,11-14,16-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyABRFEWJXEUGVIF-UHFFFAOYSA-N
MW556.53 g/mol
LogP3.56
Rot. Bonds13

About 1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109446086) has the molecular formula C21H38FIN4O2S and a molecular weight of 556.53 g/mol. Its IUPAC name is 1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109446086
Molecular FormulaC21H38FIN4O2S
Molecular Weight556.53 g/mol
Exact Mass556.17
IUPAC Name1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCN(CCC)CCCN/C(=N/Cc1cc(F)ccc1CS(C)(=O)=O)NCC.I
InChIInChI=1S/C21H37FN4O2S.HI/c1-5-12-26(13-6-2)14-8-11-24-21(23-7-3)25-16-19-15-20(22)10-9-18(19)17-29(4,27)28;/h9-10,15H,5-8,11-14,16-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyABRFEWJXEUGVIF-UHFFFAOYSA-N
XLogP3.56
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109444647
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445262
1-(4-ethoxybutyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446391
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109444594
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109446317
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109446526
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 109445256
N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 109445821
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109445846
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine
CID 109445859
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 109445269
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 109446622

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 109446086) is 1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is CCCN(CCC)CCCN/C(=N/Cc1cc(F)ccc1CS(C)(=O)=O)NCC.I.
What is the InChIKey of 1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ABRFEWJXEUGVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37FN4O2S.HI/c1-5-12-26(13-6-2)14-8-11-24-21(23-7-3)25-16-19-15-20(22)10-9-18(19)17-29(4,27)28;/h9-10,15H,5-8,11-14,16-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 556.53 g/mol, XLogP of 3.56, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109446086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).