1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide

C20H27FIN3O2 — CID 111245328

IUPAC1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC(O)COc1ccc(F)cc1.I
InChIInChI=1S/C20H26FN3O2.HI/c1-3-22-20(23-12-16-6-4-15(2)5-7-16)24-13-18(25)14-26-19-10-8-17(21)9-11-19;/h4-11,18,25H,3,12-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyQDBLLGHXPCQJGY-UHFFFAOYSA-N
MW487.36 g/mol
LogP3.25
Rot. Bonds8

About 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111245328) has the molecular formula C20H27FIN3O2 and a molecular weight of 487.36 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111245328
Molecular FormulaC20H27FIN3O2
Molecular Weight487.36 g/mol
Exact Mass487.11
IUPAC Name1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC(O)COc1ccc(F)cc1.I
InChIInChI=1S/C20H26FN3O2.HI/c1-3-22-20(23-12-16-6-4-15(2)5-7-16)24-13-18(25)14-26-19-10-8-17(21)9-11-19;/h4-11,18,25H,3,12-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyQDBLLGHXPCQJGY-UHFFFAOYSA-N
XLogP3.25
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111244073
1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111986877
1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111990832
1-(3-ethoxypropyl)-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110926756
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111998511
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3-phenylpropyl)guanidine
CID 111232291
1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374074
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245214
2-benzyl-1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide
CID 110952493
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125537
1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180750
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-3-(4-nitrophenoxy)propyl]guanidine;hydroiodide
CID 111265244

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111245328) is 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1)NCC(O)COc1ccc(F)cc1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is QDBLLGHXPCQJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2.HI/c1-3-22-20(23-12-16-6-4-15(2)5-7-16)24-13-18(25)14-26-19-10-8-17(21)9-11-19;/h4-11,18,25H,3,12-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 487.36 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111245328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).