1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine

C17H27F2N3O3 — CID 111787269

IUPAC1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCCOC)NCCOc1ccc(F)cc1F
InChIInChI=1S/C17H27F2N3O3/c1-3-20-17(21-7-4-9-24-12-11-23-2)22-8-10-25-16-6-5-14(18)13-15(16)19/h5-6,13H,3-4,7-12H2,1-2H3,(H2,20,21,22)
InChIKeyVOSPVWOWUPIQHR-UHFFFAOYSA-N
MW359.42 g/mol
LogP1.95
Rot. Bonds12

About 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine

1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine (PubChem CID 111787269) has the molecular formula C17H27F2N3O3 and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
PubChem CID111787269
Molecular FormulaC17H27F2N3O3
Molecular Weight359.42 g/mol
Exact Mass359.20
IUPAC Name1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCCOC)NCCOc1ccc(F)cc1F
InChIInChI=1S/C17H27F2N3O3/c1-3-20-17(21-7-4-9-24-12-11-23-2)22-8-10-25-16-6-5-14(18)13-15(16)19/h5-6,13H,3-4,7-12H2,1-2H3,(H2,20,21,22)
InChIKeyVOSPVWOWUPIQHR-UHFFFAOYSA-N
XLogP1.95
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 51.95
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'}

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Related Compounds

1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111547865
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111544687
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111787304
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111787284
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111833623
2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111768714
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405629
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940231
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404214
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111361692
1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111752215

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine?
The IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine (CID 111787269) is 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine is CCN/C(=N\CCCOCCOC)NCCOc1ccc(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine?
The InChIKey is VOSPVWOWUPIQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O3/c1-3-20-17(21-7-4-9-24-12-11-23-2)22-8-10-25-16-6-5-14(18)13-15(16)19/h5-6,13H,3-4,7-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine?
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine has a molecular weight of 359.42 g/mol, XLogP of 1.95, 12 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-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine is sourced from PubChem (CID 111787269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).