1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

C16H26F2IN3O3 — CID 111787304

IUPAC1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCCOc1ccc(F)cc1F.I
InChIInChI=1S/C16H25F2N3O3.HI/c1-19-16(20-6-3-8-23-11-10-22-2)21-7-9-24-15-5-4-13(17)12-14(15)18;/h4-5,12H,3,6-11H2,1-2H3,(H2,19,20,21);1H
InChIKeySFWNZXMNEPYLLU-UHFFFAOYSA-N
MW473.30 g/mol
LogP2.18
Rot. Bonds11

About 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111787304) has the molecular formula C16H26F2IN3O3 and a molecular weight of 473.30 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111787304
Molecular FormulaC16H26F2IN3O3
Molecular Weight473.30 g/mol
Exact Mass473.10
IUPAC Name1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCCOc1ccc(F)cc1F.I
InChIInChI=1S/C16H25F2N3O3.HI/c1-19-16(20-6-3-8-23-11-10-22-2)21-7-9-24-15-5-4-13(17)12-14(15)18;/h4-5,12H,3,6-11H2,1-2H3,(H2,19,20,21);1H
InChIKeySFWNZXMNEPYLLU-UHFFFAOYSA-N
XLogP2.18
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 52.18
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-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine
CID 111783119
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111787269
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine
CID 111782778
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111787095
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460673
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783175
1-[3-(2-methoxyethoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942314
1-[2-(2-methoxyethoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405155
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111544687
1-[(4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111231480
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111547865
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277836

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111787304) is 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCCOc1ccc(F)cc1F.I.
What is the InChIKey of 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is SFWNZXMNEPYLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3O3.HI/c1-19-16(20-6-3-8-23-11-10-22-2)21-7-9-24-15-5-4-13(17)12-14(15)18;/h4-5,12H,3,6-11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 473.30 g/mol, XLogP of 2.18, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111787304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).