1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide

C17H19F3IN3O2 — CID 110018381

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2cc(F)c(F)c(F)c2)cc1OC.I
InChIInChI=1S/C17H18F3N3O2.HI/c1-24-14-4-3-11(9-15(14)25-2)23-17(21)22-6-5-10-7-12(18)16(20)13(19)8-10;/h3-4,7-9H,5-6H2,1-2H3,(H3,21,22,23);1H
InChIKeyZHVYDVNDOVCLGP-UHFFFAOYSA-N
MW481.26 g/mol
LogP3.71
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 110018381) has the molecular formula C17H19F3IN3O2 and a molecular weight of 481.26 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID110018381
Molecular FormulaC17H19F3IN3O2
Molecular Weight481.26 g/mol
Exact Mass481.05
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCc2cc(F)c(F)c(F)c2)cc1OC.I
InChIInChI=1S/C17H18F3N3O2.HI/c1-24-14-4-3-11(9-15(14)25-2)23-17(21)22-6-5-10-7-12(18)16(20)13(19)8-10;/h3-4,7-9H,5-6H2,1-2H3,(H3,21,22,23);1H
InChIKeyZHVYDVNDOVCLGP-UHFFFAOYSA-N
XLogP3.71
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.26
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111031502
1-(3,4-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046945
1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077752
1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110017725
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241
1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111059475
1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802498
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791
1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111809179
3-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817596
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide (CID 110018381) is 1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCc2cc(F)c(F)c(F)c2)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is ZHVYDVNDOVCLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2.HI/c1-24-14-4-3-11(9-15(14)25-2)23-17(21)22-6-5-10-7-12(18)16(20)13(19)8-10;/h3-4,7-9H,5-6H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 481.26 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110018381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).