2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C22H27F3IN3O3 — CID 111808649

IUPAC2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(COC2CCOCC2)c1)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H26F3N3O3.HI/c23-22(24,25)31-20-6-4-16(5-7-20)13-27-21(26)28-14-17-2-1-3-18(12-17)15-30-19-8-10-29-11-9-19;/h1-7,12,19H,8-11,13-15H2,(H3,26,27,28);1H
InChIKeyJAXGEIKUUBZVGU-UHFFFAOYSA-N
MW565.37 g/mol
LogP4.50
Rot. Bonds8

About 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111808649) has the molecular formula C22H27F3IN3O3 and a molecular weight of 565.37 g/mol. Its IUPAC name is 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111808649
Molecular FormulaC22H27F3IN3O3
Molecular Weight565.37 g/mol
Exact Mass565.10
IUPAC Name2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(COC2CCOCC2)c1)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H26F3N3O3.HI/c23-22(24,25)31-20-6-4-16(5-7-20)13-27-21(26)28-14-17-2-1-3-18(12-17)15-30-19-8-10-29-11-9-19;/h1-7,12,19H,8-11,13-15H2,(H3,26,27,28);1H
InChIKeyJAXGEIKUUBZVGU-UHFFFAOYSA-N
XLogP4.50
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.37
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111808625
2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111808676
1-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111808671
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598989
1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597788
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598990
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111807593
2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814467
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111598507
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597988

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111808649) is 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cccc(COC2CCOCC2)c1)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JAXGEIKUUBZVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3.HI/c23-22(24,25)31-20-6-4-16(5-7-20)13-27-21(26)28-14-17-2-1-3-18(12-17)15-30-19-8-10-29-11-9-19;/h1-7,12,19H,8-11,13-15H2,(H3,26,27,28);1H.
What are the key properties of 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 565.37 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111808649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).