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

C16H18F2IN3O — CID 111806119

IUPAC2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCOc2ccc(F)c(F)c2)c1.I
InChIInChI=1S/C16H17F2N3O.HI/c1-11-3-2-4-12(9-11)21-16(19)20-7-8-22-13-5-6-14(17)15(18)10-13;/h2-6,9-10H,7-8H2,1H3,(H3,19,20,21);1H
InChIKeyIKZDVABBBXQBMC-UHFFFAOYSA-N
MW433.24 g/mol
LogP3.70
Rot. Bonds5

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

2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111806119) has the molecular formula C16H18F2IN3O and a molecular weight of 433.24 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111806119
Molecular FormulaC16H18F2IN3O
Molecular Weight433.24 g/mol
Exact Mass433.05
IUPAC Name2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCOc2ccc(F)c(F)c2)c1.I
InChIInChI=1S/C16H17F2N3O.HI/c1-11-3-2-4-12(9-11)21-16(19)20-7-8-22-13-5-6-14(17)15(18)10-13;/h2-6,9-10H,7-8H2,1H3,(H3,19,20,21);1H
InChIKeyIKZDVABBBXQBMC-UHFFFAOYSA-N
XLogP3.70
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.24
LogP ≤ 53.70
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

N-[3-[2-[[amino-(3-methylanilino)methylidene]amino]ethoxy]phenyl]acetamide
CID 111101623
2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111806139
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031972
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-methylphenyl)guanidine
CID 111071999
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-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111057887
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111806155
2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine
CID 111060675
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine
CID 111821799
1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 111057914
1-(3-methylphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072818

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide (CID 111806119) is 2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CCOc2ccc(F)c(F)c2)c1.I.
What is the InChIKey of 2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is IKZDVABBBXQBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O.HI/c1-11-3-2-4-12(9-11)21-16(19)20-7-8-22-13-5-6-14(17)15(18)10-13;/h2-6,9-10H,7-8H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide?
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 433.24 g/mol, XLogP of 3.70, 5 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-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111806119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).