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

C16H17F2N3O — CID 111801626

IUPAC2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine
SMILESCOc1ccccc1N/C(N)=N/CCc1ccc(F)cc1F
InChIInChI=1S/C16H17F2N3O/c1-22-15-5-3-2-4-14(15)21-16(19)20-9-8-11-6-7-12(17)10-13(11)18/h2-7,10H,8-9H2,1H3,(H3,19,20,21)
InChIKeyUJEHUCHIOGDNLB-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.94
Rot. Bonds5

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

2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine (PubChem CID 111801626) has the molecular formula C16H17F2N3O and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine
PubChem CID111801626
Molecular FormulaC16H17F2N3O
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine
SMILESCOc1ccccc1N/C(N)=N/CCc1ccc(F)cc1F
InChIInChI=1S/C16H17F2N3O/c1-22-15-5-3-2-4-14(15)21-16(19)20-9-8-11-6-7-12(17)10-13(11)18/h2-7,10H,8-9H2,1H3,(H3,19,20,21)
InChIKeyUJEHUCHIOGDNLB-UHFFFAOYSA-N
XLogP2.94
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,5-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111090275
2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111100183
1-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111024071
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111031502
2-[2-(2,4-difluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111801585
2-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111024581
1-(2-methoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077718
1-(2-methoxyphenyl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111030682
1-(2,5-dimethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111044812
2-[(2,4-dichlorophenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111024815
2-[3-(4-hydroxyphenyl)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111816087

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine?
The IUPAC name of 2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine (CID 111801626) is 2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine is COc1ccccc1N/C(N)=N/CCc1ccc(F)cc1F.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine?
The InChIKey is UJEHUCHIOGDNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O/c1-22-15-5-3-2-4-14(15)21-16(19)20-9-8-11-6-7-12(17)10-13(11)18/h2-7,10H,8-9H2,1H3,(H3,19,20,21).
What are the key properties of 2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine?
2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine has a molecular weight of 305.33 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine is sourced from PubChem (CID 111801626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).