2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C22H33F3IN5O — CID 111694687

IUPAC2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NCc1ccc(OC(C)(C)C)cc1C(F)(F)F.I
InChIInChI=1S/C22H32F3N5O.HI/c1-14-18(15(2)30(7)29-14)10-11-27-20(26-6)28-13-16-8-9-17(31-21(3,4)5)12-19(16)22(23,24)25;/h8-9,12H,10-11,13H2,1-7H3,(H2,26,27,28);1H
InChIKeyNEIBFJWGWZEHLX-UHFFFAOYSA-N
MW567.44 g/mol
LogP4.76
Rot. Bonds6

About 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111694687) has the molecular formula C22H33F3IN5O and a molecular weight of 567.44 g/mol. Its IUPAC name is 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111694687
Molecular FormulaC22H33F3IN5O
Molecular Weight567.44 g/mol
Exact Mass567.17
IUPAC Name2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1c(C)nn(C)c1C)NCc1ccc(OC(C)(C)C)cc1C(F)(F)F.I
InChIInChI=1S/C22H32F3N5O.HI/c1-14-18(15(2)30(7)29-14)10-11-27-20(26-6)28-13-16-8-9-17(31-21(3,4)5)12-19(16)22(23,24)25;/h8-9,12H,10-11,13H2,1-7H3,(H2,26,27,28);1H
InChIKeyNEIBFJWGWZEHLX-UHFFFAOYSA-N
XLogP4.76
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 54.76
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-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111937612
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111264656
1-[(2-ethylphenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111635774
3-[[N'-methyl-N-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111694781
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111901773
2-methyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111295280
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111899836
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111169565
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111876205
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111362093
2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111616572
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111781424

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111694687) is 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1c(C)nn(C)c1C)NCc1ccc(OC(C)(C)C)cc1C(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is NEIBFJWGWZEHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N5O.HI/c1-14-18(15(2)30(7)29-14)10-11-27-20(26-6)28-13-16-8-9-17(31-21(3,4)5)12-19(16)22(23,24)25;/h8-9,12H,10-11,13H2,1-7H3,(H2,26,27,28);1H.
What are the key properties of 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 567.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111694687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).