1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

C18H29FIN3O2S — CID 111520774

IUPAC1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(SC)CCOCC1)N(C)CCOc1ccccc1F.I
InChIInChI=1S/C18H28FN3O2S.HI/c1-20-17(21-14-18(25-3)8-11-23-12-9-18)22(2)10-13-24-16-7-5-4-6-15(16)19;/h4-7H,8-14H2,1-3H3,(H,20,21);1H
InChIKeyNAOXAAUAHIPJLA-UHFFFAOYSA-N
MW497.42 g/mol
LogP3.24
Rot. Bonds7

About 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111520774) has the molecular formula C18H29FIN3O2S and a molecular weight of 497.42 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111520774
Molecular FormulaC18H29FIN3O2S
Molecular Weight497.42 g/mol
Exact Mass497.10
IUPAC Name1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(SC)CCOCC1)N(C)CCOc1ccccc1F.I
InChIInChI=1S/C18H28FN3O2S.HI/c1-20-17(21-14-18(25-3)8-11-23-12-9-18)22(2)10-13-24-16-7-5-4-6-15(16)19;/h4-7H,8-14H2,1-3H3,(H,20,21);1H
InChIKeyNAOXAAUAHIPJLA-UHFFFAOYSA-N
XLogP3.24
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
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-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514361
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514647
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111514648
3-cyclobutyl-1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 119153567
1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-(naphthalen-2-ylmethyl)guanidine
CID 119139706
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111517251
1-[2-(2-fluorophenoxy)ethyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine
CID 111419341
N-[2-[[N-[2-(2-fluorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111419461
3-[2-(2-butoxyethoxy)ethyl]-1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethylguanidine
CID 111499815
1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111419415
1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519504
1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111158280

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111520774) is 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1(SC)CCOCC1)N(C)CCOc1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is NAOXAAUAHIPJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O2S.HI/c1-20-17(21-14-18(25-3)8-11-23-12-9-18)22(2)10-13-24-16-7-5-4-6-15(16)19;/h4-7H,8-14H2,1-3H3,(H,20,21);1H.
What are the key properties of 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 497.42 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111520774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).