2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide

C17H20F2IN3O — CID 111752239

IUPAC2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCOc2ccc(F)cc2F)cc1C.I
InChIInChI=1S/C17H19F2N3O.HI/c1-11-3-5-14(9-12(11)2)22-17(20)21-7-8-23-16-6-4-13(18)10-15(16)19;/h3-6,9-10H,7-8H2,1-2H3,(H3,20,21,22);1H
InChIKeyTWUHPCGCYUFXPO-UHFFFAOYSA-N
MW447.27 g/mol
LogP4.01
Rot. Bonds5

About 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide

2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111752239) has the molecular formula C17H20F2IN3O and a molecular weight of 447.27 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
PubChem CID111752239
Molecular FormulaC17H20F2IN3O
Molecular Weight447.27 g/mol
Exact Mass447.06
IUPAC Name2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCOc2ccc(F)cc2F)cc1C.I
InChIInChI=1S/C17H19F2N3O.HI/c1-11-3-5-14(9-12(11)2)22-17(20)21-7-8-23-16-6-4-13(18)10-15(16)19;/h3-6,9-10H,7-8H2,1-2H3,(H3,20,21,22);1H
InChIKeyTWUHPCGCYUFXPO-UHFFFAOYSA-N
XLogP4.01
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111752240
1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
CID 111076309
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111752173
1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 111057914
2-[2-(2,4-difluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111801585
1-tert-butyl-2-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752181
2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111800959
2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111752212
2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752187
1-(3,4-dimethylphenyl)-2-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111802855
1-(3,4-dimethoxyphenyl)-2-[2-(2,6-dimethylphenoxy)ethyl]guanidine;hydroiodide
CID 111071295
1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine
CID 113399815

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (CID 111752239) is 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCOc2ccc(F)cc2F)cc1C.I.
What is the InChIKey of 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is TWUHPCGCYUFXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O.HI/c1-11-3-5-14(9-12(11)2)22-17(20)21-7-8-23-16-6-4-13(18)10-15(16)19;/h3-6,9-10H,7-8H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 447.27 g/mol, XLogP of 4.01, 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-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111752239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).