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

C21H34F3IN4O2 — CID 111402550

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(N2CCOCC2)cc1C(F)(F)F.I
InChIInChI=1S/C21H33F3N4O2.HI/c1-16(2)15-30-10-4-7-26-20(25-3)27-14-17-5-6-18(13-19(17)21(22,23)24)28-8-11-29-12-9-28;/h5-6,13,16H,4,7-12,14-15H2,1-3H3,(H2,25,26,27);1H
InChIKeyFLIMFMHTRFLWFT-UHFFFAOYSA-N
MW558.43 g/mol
LogP3.89
Rot. Bonds9

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

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111402550) has the molecular formula C21H34F3IN4O2 and a molecular weight of 558.43 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111402550
Molecular FormulaC21H34F3IN4O2
Molecular Weight558.43 g/mol
Exact Mass558.17
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(N2CCOCC2)cc1C(F)(F)F.I
InChIInChI=1S/C21H33F3N4O2.HI/c1-16(2)15-30-10-4-7-26-20(25-3)27-14-17-5-6-18(13-19(17)21(22,23)24)28-8-11-29-12-9-28;/h5-6,13,16H,4,7-12,14-15H2,1-3H3,(H2,25,26,27);1H
InChIKeyFLIMFMHTRFLWFT-UHFFFAOYSA-N
XLogP3.89
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.43
LogP ≤ 53.89
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-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111402551
1-(2-methoxyethyl)-2-methyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110942209
2-methyl-1-(2-methylpropyl)-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111180323
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400716
2-methyl-1-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135770
2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111244274
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111401733
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
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642286
1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111069733
1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111223236

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111402550) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCc1ccc(N2CCOCC2)cc1C(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FLIMFMHTRFLWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O2.HI/c1-16(2)15-30-10-4-7-26-20(25-3)27-14-17-5-6-18(13-19(17)21(22,23)24)28-8-11-29-12-9-28;/h5-6,13,16H,4,7-12,14-15H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 558.43 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111402550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).