1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide

C21H28F2IN3O — CID 111902882

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(COC(C)(C)C)c1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C21H27F2N3O.HI/c1-21(2,3)27-14-16-7-5-6-15(10-16)12-25-20(24-4)26-13-17-11-18(22)8-9-19(17)23;/h5-11H,12-14H2,1-4H3,(H2,24,25,26);1H
InChIKeyCGKSODQONRMUIA-UHFFFAOYSA-N
MW503.38 g/mol
LogP4.76
Rot. Bonds6

About 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111902882) has the molecular formula C21H28F2IN3O and a molecular weight of 503.38 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111902882
Molecular FormulaC21H28F2IN3O
Molecular Weight503.38 g/mol
Exact Mass503.12
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(COC(C)(C)C)c1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C21H27F2N3O.HI/c1-21(2,3)27-14-16-7-5-6-15(10-16)12-25-20(24-4)26-13-17-11-18(22)8-9-19(17)23;/h5-11H,12-14H2,1-4H3,(H2,24,25,26);1H
InChIKeyCGKSODQONRMUIA-UHFFFAOYSA-N
XLogP4.76
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 54.76
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-[(2,5-difluorophenyl)methyl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111903470
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111877365
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377092
3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111901758
1-[(2,5-difluorophenyl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111903242
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 111711296
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111787734
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111901887
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111902180
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 109431730

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide (CID 111902882) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(COC(C)(C)C)c1)NCc1cc(F)ccc1F.I.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CGKSODQONRMUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O.HI/c1-21(2,3)27-14-16-7-5-6-15(10-16)12-25-20(24-4)26-13-17-11-18(22)8-9-19(17)23;/h5-11H,12-14H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 503.38 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111902882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).