2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C22H28F3IN4O — CID 111244274

IUPAC2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1)NCc1ccc(N2CCOCC2)cc1C(F)(F)F.I
InChIInChI=1S/C22H27F3N4O.HI/c1-16-3-5-17(6-4-16)14-27-21(26-2)28-15-18-7-8-19(13-20(18)22(23,24)25)29-9-11-30-12-10-29;/h3-8,13H,9-12,14-15H2,1-2H3,(H2,26,27,28);1H
InChIKeyONVBSEBOJJTYAJ-UHFFFAOYSA-N
MW548.39 g/mol
LogP4.33
Rot. Bonds5

About 2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111244274) has the molecular formula C22H28F3IN4O and a molecular weight of 548.39 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111244274
Molecular FormulaC22H28F3IN4O
Molecular Weight548.39 g/mol
Exact Mass548.13
IUPAC Name2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1)NCc1ccc(N2CCOCC2)cc1C(F)(F)F.I
InChIInChI=1S/C22H27F3N4O.HI/c1-16-3-5-17(6-4-16)14-27-21(26-2)28-15-18-7-8-19(13-20(18)22(23,24)25)29-9-11-30-12-10-29;/h3-8,13H,9-12,14-15H2,1-2H3,(H2,26,27,28);1H
InChIKeyONVBSEBOJJTYAJ-UHFFFAOYSA-N
XLogP4.33
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.39
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-(2-methylpropyl)-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111180323
2-methyl-1-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135770
1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110942209
2-methyl-1-(2-methylcyclopropyl)-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111961550
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111524254
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111402550
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111402551
2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110954495
N',3,3-trimethyl-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737974
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111889701
1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111939379
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111889235

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111244274) is 2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C)cc1)NCc1ccc(N2CCOCC2)cc1C(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ONVBSEBOJJTYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O.HI/c1-16-3-5-17(6-4-16)14-27-21(26-2)28-15-18-7-8-19(13-20(18)22(23,24)25)29-9-11-30-12-10-29;/h3-8,13H,9-12,14-15H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 548.39 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111244274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).