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

C17H20F2IN3O — CID 111806139

IUPAC2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CCOc2ccc(F)c(F)c2)cc1.I
InChIInChI=1S/C17H19F2N3O.HI/c1-2-12-3-5-13(6-4-12)22-17(20)21-9-10-23-14-7-8-15(18)16(19)11-14;/h3-8,11H,2,9-10H2,1H3,(H3,20,21,22);1H
InChIKeyVVSUGJZMMPZNQZ-UHFFFAOYSA-N
MW447.27 g/mol
LogP3.95
Rot. Bonds6

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

2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide (PubChem CID 111806139) has the molecular formula C17H20F2IN3O and a molecular weight of 447.27 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
PubChem CID111806139
Molecular FormulaC17H20F2IN3O
Molecular Weight447.27 g/mol
Exact Mass447.06
IUPAC Name2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CCOc2ccc(F)c(F)c2)cc1.I
InChIInChI=1S/C17H19F2N3O.HI/c1-2-12-3-5-13(6-4-12)22-17(20)21-9-10-23-14-7-8-15(18)16(19)11-14;/h3-8,11H,2,9-10H2,1H3,(H3,20,21,22);1H
InChIKeyVVSUGJZMMPZNQZ-UHFFFAOYSA-N
XLogP3.95
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 53.95
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-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111806119
1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806182
2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111806150
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111806155
2-[2-(3,4-difluorophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111806127
2-[2-(2-butoxyethoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111821812
2-[2-(3,5-difluorophenyl)ethyl]-1-(4-ethylphenyl)guanidine
CID 111090301
1-cyclohexyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806172
1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 111057914
2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111057887
2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111806165
1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111073048

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide (CID 111806139) is 2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide is CCc1ccc(N/C(N)=N/CCOc2ccc(F)c(F)c2)cc1.I.
What is the InChIKey of 2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The InChIKey is VVSUGJZMMPZNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O.HI/c1-2-12-3-5-13(6-4-12)22-17(20)21-9-10-23-14-7-8-15(18)16(19)11-14;/h3-8,11H,2,9-10H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide has a molecular weight of 447.27 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111806139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).