1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

C18H21F3IN3O3 — CID 111805639

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCOc2ccccc2C(F)(F)F)cc1OC.I
InChIInChI=1S/C18H20F3N3O3.HI/c1-25-15-8-7-12(11-16(15)26-2)24-17(22)23-9-10-27-14-6-4-3-5-13(14)18(19,20)21;/h3-8,11H,9-10H2,1-2H3,(H3,22,23,24);1H
InChIKeyGNFYWZFUHLBJBU-UHFFFAOYSA-N
MW511.28 g/mol
LogP4.15
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (PubChem CID 111805639) has the molecular formula C18H21F3IN3O3 and a molecular weight of 511.28 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
PubChem CID111805639
Molecular FormulaC18H21F3IN3O3
Molecular Weight511.28 g/mol
Exact Mass511.06
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCOc2ccccc2C(F)(F)F)cc1OC.I
InChIInChI=1S/C18H20F3N3O3.HI/c1-25-15-8-7-12(11-16(15)26-2)24-17(22)23-9-10-27-14-6-4-3-5-13(14)18(19,20)21;/h3-8,11H,9-10H2,1-2H3,(H3,22,23,24);1H
InChIKeyGNFYWZFUHLBJBU-UHFFFAOYSA-N
XLogP4.15
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.28
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(3,4-dimethoxyphenyl)-2-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111803567
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111805647
2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111807687
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791
1-(3,4-dimethoxyphenyl)-2-[2-(2,6-dimethylphenoxy)ethyl]guanidine;hydroiodide
CID 111071295
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032388
1-(3,4-dimethylphenyl)-2-[2-(2-methylphenoxy)ethyl]guanidine
CID 111076309
2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111107570
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111752173
1-(3-chloro-4-methoxyphenyl)-2-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111811222
2-(2-butoxyethyl)-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111075022
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111752239

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (CID 111805639) is 1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCOc2ccccc2C(F)(F)F)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The InChIKey is GNFYWZFUHLBJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3.HI/c1-25-15-8-7-12(11-16(15)26-2)24-17(22)23-9-10-27-14-6-4-3-5-13(14)18(19,20)21;/h3-8,11H,9-10H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide has a molecular weight of 511.28 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111805639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).