1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C17H26F3IN4 — CID 111287184

IUPAC1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C17H25F3N4.HI/c1-13-6-4-5-7-14(13)10-23(3)16(21-2)22-15-8-9-24(11-15)12-17(18,19)20;/h4-7,15H,8-12H2,1-3H3,(H,21,22);1H
InChIKeyQFMCPIYZJJWDMJ-UHFFFAOYSA-N
MW470.32 g/mol
LogP3.26
Rot. Bonds4

About 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111287184) has the molecular formula C17H26F3IN4 and a molecular weight of 470.32 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111287184
Molecular FormulaC17H26F3IN4
Molecular Weight470.32 g/mol
Exact Mass470.12
IUPAC Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C17H25F3N4.HI/c1-13-6-4-5-7-14(13)10-23(3)16(21-2)22-15-8-9-24(11-15)12-17(18,19)20;/h4-7,15H,8-12H2,1-3H3,(H,21,22);1H
InChIKeyQFMCPIYZJJWDMJ-UHFFFAOYSA-N
XLogP3.26
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
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-methoxyphenyl)methyl]-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111282083
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111289505
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111293966
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111299253
1-butyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111158542
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111275984
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111281720
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915868
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914091
2-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111299254
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913793
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914923

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111287184) is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(/NC1CCN(CC(F)(F)F)C1)N(C)Cc1ccccc1C.I.
What is the InChIKey of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is QFMCPIYZJJWDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4.HI/c1-13-6-4-5-7-14(13)10-23(3)16(21-2)22-15-8-9-24(11-15)12-17(18,19)20;/h4-7,15H,8-12H2,1-3H3,(H,21,22);1H.
What are the key properties of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 470.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111287184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).