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

C16H17F2N3O2 — CID 111752173

IUPAC2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine
SMILESCOc1cccc(N/C(N)=N/CCOc2ccc(F)cc2F)c1
InChIInChI=1S/C16H17F2N3O2/c1-22-13-4-2-3-12(10-13)21-16(19)20-7-8-23-15-6-5-11(17)9-14(15)18/h2-6,9-10H,7-8H2,1H3,(H3,19,20,21)
InChIKeySJYWKUWCSMPEQD-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.78
Rot. Bonds6

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

2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine (PubChem CID 111752173) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine
PubChem CID111752173
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine
SMILESCOc1cccc(N/C(N)=N/CCOc2ccc(F)cc2F)c1
InChIInChI=1S/C16H17F2N3O2/c1-22-13-4-2-3-12(10-13)21-16(19)20-7-8-23-15-6-5-11(17)9-14(15)18/h2-6,9-10H,7-8H2,1H3,(H3,19,20,21)
InChIKeySJYWKUWCSMPEQD-UHFFFAOYSA-N
XLogP2.78
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.78
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'}

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Related Compounds

2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111057887
2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111807687
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111752239
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111752240
1-(3-methoxyphenyl)-2-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111811244
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031972
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111032367
2-[2-(3,5-difluorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111090273
1-tert-butyl-2-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752181
2-[2-(3-methoxyphenoxy)ethyl]-1-phenylguanidine
CID 100667411
N-[3-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111101624
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111821840

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine?
The IUPAC name of 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine (CID 111752173) is 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine is COc1cccc(N/C(N)=N/CCOc2ccc(F)cc2F)c1.
What is the InChIKey of 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine?
The InChIKey is SJYWKUWCSMPEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-22-13-4-2-3-12(10-13)21-16(19)20-7-8-23-15-6-5-11(17)9-14(15)18/h2-6,9-10H,7-8H2,1H3,(H3,19,20,21).
What are the key properties of 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine?
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine has a molecular weight of 321.33 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine is sourced from PubChem (CID 111752173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).