2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C14H20F2IN3O2 — CID 111051789

IUPAC2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(OC)c(OC(F)F)c1.I
InChIInChI=1S/C14H19F2N3O2.HI/c1-9(2)7-18-14(17)19-8-10-4-5-11(20-3)12(6-10)21-13(15)16;/h4-6,13H,1,7-8H2,2-3H3,(H3,17,18,19);1H
InChIKeyJJVUBAYJIXZFDM-UHFFFAOYSA-N
MW427.23 g/mol
LogP2.89
Rot. Bonds7

About 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111051789) has the molecular formula C14H20F2IN3O2 and a molecular weight of 427.23 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111051789
Molecular FormulaC14H20F2IN3O2
Molecular Weight427.23 g/mol
Exact Mass427.06
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(OC)c(OC(F)F)c1.I
InChIInChI=1S/C14H19F2N3O2.HI/c1-9(2)7-18-14(17)19-8-10-4-5-11(20-3)12(6-10)21-13(15)16;/h4-6,13H,1,7-8H2,2-3H3,(H3,17,18,19);1H
InChIKeyJJVUBAYJIXZFDM-UHFFFAOYSA-N
XLogP2.89
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.23
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111051731
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111049697
2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111066682
1-tert-butyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051739
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111095445
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111051753
2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111039925
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111757995
1-(3-chloro-4-methoxyphenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111051787
2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111048148
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111051766
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine
CID 110928047

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111051789) is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/Cc1ccc(OC)c(OC(F)F)c1.I.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is JJVUBAYJIXZFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2.HI/c1-9(2)7-18-14(17)19-8-10-4-5-11(20-3)12(6-10)21-13(15)16;/h4-6,13H,1,7-8H2,2-3H3,(H3,17,18,19);1H.
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 427.23 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111051789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).