2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C13H20F2IN3O — CID 111060754

IUPAC2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCc1c(F)cccc1F.I
InChIInChI=1S/C13H19F2N3O.HI/c1-9(8-19-2)18-13(16)17-7-6-10-11(14)4-3-5-12(10)15;/h3-5,9H,6-8H2,1-2H3,(H3,16,17,18);1H
InChIKeyXDWNWCMUOKPXHE-UHFFFAOYSA-N
MW399.22 g/mol
LogP2.06
Rot. Bonds6

About 2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111060754) has the molecular formula C13H20F2IN3O and a molecular weight of 399.22 g/mol. Its IUPAC name is 2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111060754
Molecular FormulaC13H20F2IN3O
Molecular Weight399.22 g/mol
Exact Mass399.06
IUPAC Name2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCc1c(F)cccc1F.I
InChIInChI=1S/C13H19F2N3O.HI/c1-9(8-19-2)18-13(16)17-7-6-10-11(14)4-3-5-12(10)15;/h3-5,9H,6-8H2,1-2H3,(H3,16,17,18);1H
InChIKeyXDWNWCMUOKPXHE-UHFFFAOYSA-N
XLogP2.06
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077790
2-[(2-fluorophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111026675
1-(1-methoxypropan-2-yl)-2-[2-(2-methylphenyl)ethyl]guanidine
CID 111031315
2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111818651
2-[2-(2-chlorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044414
2-[2-(3,4-difluorophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111806127
methyl 4-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]benzoate;hydroiodide
CID 111040660
2-[2-(2-ethoxyphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111100181
1-(1-methoxypropan-2-yl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049808
3-[2-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817584
2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111027900
2-[2-(benzenesulfonyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111065155

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111060754) is 2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/CCc1c(F)cccc1F.I.
What is the InChIKey of 2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is XDWNWCMUOKPXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O.HI/c1-9(8-19-2)18-13(16)17-7-6-10-11(14)4-3-5-12(10)15;/h3-5,9H,6-8H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 399.22 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111060754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).