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

C22H37FIN3O3S — CID 109444584

IUPAC1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
SMILESCCCOC1(CN/C(=N/Cc2cc(F)ccc2CS(C)(=O)=O)NCC)CCCCC1.I
InChIInChI=1S/C22H36FN3O3S.HI/c1-4-13-29-22(11-7-6-8-12-22)17-26-21(24-5-2)25-15-19-14-20(23)10-9-18(19)16-30(3,27)28;/h9-10,14H,4-8,11-13,15-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyJBPLOVBKDJKQAZ-UHFFFAOYSA-N
MW569.53 g/mol
LogP4.17
Rot. Bonds10

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

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 109444584) has the molecular formula C22H37FIN3O3S and a molecular weight of 569.53 g/mol. Its IUPAC name is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
PubChem CID109444584
Molecular FormulaC22H37FIN3O3S
Molecular Weight569.53 g/mol
Exact Mass569.16
IUPAC Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
SMILESCCCOC1(CN/C(=N/Cc2cc(F)ccc2CS(C)(=O)=O)NCC)CCCCC1.I
InChIInChI=1S/C22H36FN3O3S.HI/c1-4-13-29-22(11-7-6-8-12-22)17-26-21(24-5-2)25-15-19-14-20(23)10-9-18(19)16-30(3,27)28;/h9-10,14H,4-8,11-13,15-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyJBPLOVBKDJKQAZ-UHFFFAOYSA-N
XLogP4.17
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.53
LogP ≤ 54.17
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-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 109446622
1-[(1-cyclopropylcyclobutyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446290
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445552
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 109444884
1-(4-ethoxybutyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446391
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-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109444594
1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446086
2-cyclopentyl-N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 109444655
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 109444604
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine
CID 109445479

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide (CID 109444584) is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide is CCCOC1(CN/C(=N/Cc2cc(F)ccc2CS(C)(=O)=O)NCC)CCCCC1.I.
What is the InChIKey of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is JBPLOVBKDJKQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN3O3S.HI/c1-4-13-29-22(11-7-6-8-12-22)17-26-21(24-5-2)25-15-19-14-20(23)10-9-18(19)16-30(3,27)28;/h9-10,14H,4-8,11-13,15-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 569.53 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109444584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).