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

C17H26F3IN4O2 — CID 110942209

IUPAC1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCc1ccc(N2CCOCC2)cc1C(F)(F)F.I
InChIInChI=1S/C17H25F3N4O2.HI/c1-21-16(22-5-8-25-2)23-12-13-3-4-14(11-15(13)17(18,19)20)24-6-9-26-10-7-24;/h3-4,11H,5-10,12H2,1-2H3,(H2,21,22,23);1H
InChIKeyZJEKBYWYOMGMBQ-UHFFFAOYSA-N
MW502.32 g/mol
LogP2.47
Rot. Bonds6

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

1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110942209) has the molecular formula C17H26F3IN4O2 and a molecular weight of 502.32 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110942209
Molecular FormulaC17H26F3IN4O2
Molecular Weight502.32 g/mol
Exact Mass502.11
IUPAC Name1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCc1ccc(N2CCOCC2)cc1C(F)(F)F.I
InChIInChI=1S/C17H25F3N4O2.HI/c1-21-16(22-5-8-25-2)23-12-13-3-4-14(11-15(13)17(18,19)20)24-6-9-26-10-7-24;/h3-4,11H,5-10,12H2,1-2H3,(H2,21,22,23);1H
InChIKeyZJEKBYWYOMGMBQ-UHFFFAOYSA-N
XLogP2.47
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135770
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111402550
2-methyl-1-(2-methylpropyl)-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111180323
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111402551
2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111244274
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
N',3,3-trimethyl-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737974
1-(2-methoxyethyl)-2-methyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 75419719
2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110954495
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111889701
1-tert-butyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966843

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 110942209) is 1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCOC)NCc1ccc(N2CCOCC2)cc1C(F)(F)F.I.
What is the InChIKey of 1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ZJEKBYWYOMGMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2.HI/c1-21-16(22-5-8-25-2)23-12-13-3-4-14(11-15(13)17(18,19)20)24-6-9-26-10-7-24;/h3-4,11H,5-10,12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 502.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110942209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).