1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine

C20H25F2N3O3 — CID 111997653

IUPAC1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NCCOc1ccc(F)cc1F
InChIInChI=1S/C20H25F2N3O3/c1-3-23-20(24-10-11-28-19-9-6-15(21)12-17(19)22)25-13-18(26)14-4-7-16(27-2)8-5-14/h4-9,12,18,26H,3,10-11,13H2,1-2H3,(H2,23,24,25)
InChIKeyBUWMQIDTUPVFFS-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.64
Rot. Bonds9

About 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine

1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 111997653) has the molecular formula C20H25F2N3O3 and a molecular weight of 393.43 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID111997653
Molecular FormulaC20H25F2N3O3
Molecular Weight393.43 g/mol
Exact Mass393.19
IUPAC Name1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)NCCOc1ccc(F)cc1F
InChIInChI=1S/C20H25F2N3O3/c1-3-23-20(24-10-11-28-19-9-6-15(21)12-17(19)22)25-13-18(26)14-4-7-16(27-2)8-5-14/h4-9,12,18,26H,3,10-11,13H2,1-2H3,(H2,23,24,25)
InChIKeyBUWMQIDTUPVFFS-UHFFFAOYSA-N
XLogP2.64
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.64
H-Bond Donors ≤ 53
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-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410384
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111396151
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111544687
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111240830
1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111999372
1-[2-(2,5-difluorophenyl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111989752
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111547865
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111389344
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111246509
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005756
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111989482
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111787269

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine (CID 111997653) is 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(OC)cc1)NCCOc1ccc(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is BUWMQIDTUPVFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3/c1-3-23-20(24-10-11-28-19-9-6-15(21)12-17(19)22)25-13-18(26)14-4-7-16(27-2)8-5-14/h4-9,12,18,26H,3,10-11,13H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine?
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 393.43 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 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-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111997653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).