1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

C19H24F2IN3O2 — CID 111787442

IUPAC1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(OC)cc1)NCCc1ccc(F)cc1F.I
InChIInChI=1S/C19H23F2N3O2.HI/c1-22-19(23-10-9-14-3-4-15(20)13-18(14)21)24-11-12-26-17-7-5-16(25-2)6-8-17;/h3-8,13H,9-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyPSFZBYSGMBGGHG-UHFFFAOYSA-N
MW491.32 g/mol
LogP3.38
Rot. Bonds8

About 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111787442) has the molecular formula C19H24F2IN3O2 and a molecular weight of 491.32 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111787442
Molecular FormulaC19H24F2IN3O2
Molecular Weight491.32 g/mol
Exact Mass491.09
IUPAC Name1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(OC)cc1)NCCc1ccc(F)cc1F.I
InChIInChI=1S/C19H23F2N3O2.HI/c1-22-19(23-10-9-14-3-4-15(20)13-18(14)21)24-11-12-26-17-7-5-16(25-2)6-8-17;/h3-8,13H,9-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyPSFZBYSGMBGGHG-UHFFFAOYSA-N
XLogP3.38
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.32
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111409988
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111409989
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111548586
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111786978
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005600
1-(2-ethoxyethyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410220
1-[2-(4-methoxyphenoxy)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111410613
1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111546324
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111972365
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111786979
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111878250
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778938

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111787442) is 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCOc1ccc(OC)cc1)NCCc1ccc(F)cc1F.I.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is PSFZBYSGMBGGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2.HI/c1-22-19(23-10-9-14-3-4-15(20)13-18(14)21)24-11-12-26-17-7-5-16(25-2)6-8-17;/h3-8,13H,9-12H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 491.32 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111787442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).