1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

C19H24F2IN3O — CID 111243902

IUPAC1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1)NCc1cccc(OCC(F)F)c1.I
InChIInChI=1S/C19H23F2N3O.HI/c1-14-6-8-15(9-7-14)11-23-19(22-2)24-12-16-4-3-5-17(10-16)25-13-18(20)21;/h3-10,18H,11-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyXAPSRJVVGQTELR-UHFFFAOYSA-N
MW475.32 g/mol
LogP4.12
Rot. Bonds7

About 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111243902) has the molecular formula C19H24F2IN3O and a molecular weight of 475.32 g/mol. Its IUPAC name is 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111243902
Molecular FormulaC19H24F2IN3O
Molecular Weight475.32 g/mol
Exact Mass475.09
IUPAC Name1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1)NCc1cccc(OCC(F)F)c1.I
InChIInChI=1S/C19H23F2N3O.HI/c1-14-6-8-15(9-7-14)11-23-19(22-2)24-12-16-4-3-5-17(10-16)25-13-18(20)21;/h3-10,18H,11-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyXAPSRJVVGQTELR-UHFFFAOYSA-N
XLogP4.12
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 54.12
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-[(4-chlorophenyl)methyl]-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111131853
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249634
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857420
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135575
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899327
1-butan-2-yl-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 110945336
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245291
1-[2-(2-butoxyethoxy)ethyl]-3-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111694143
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415293
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244599
1-[(4-chlorophenyl)methyl]-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111131759
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111562517

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111243902) is 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C)cc1)NCc1cccc(OCC(F)F)c1.I.
What is the InChIKey of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XAPSRJVVGQTELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O.HI/c1-14-6-8-15(9-7-14)11-23-19(22-2)24-12-16-4-3-5-17(10-16)25-13-18(20)21;/h3-10,18H,11-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 475.32 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111243902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).