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

C17H27F3IN3O — CID 111401024

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C17H26F3N3O.HI/c1-13(2)12-24-10-4-9-22-16(21-3)23-11-14-5-7-15(8-6-14)17(18,19)20;/h5-8,13H,4,9-12H2,1-3H3,(H2,21,22,23);1H
InChIKeyDCMYSZOWHDICJW-UHFFFAOYSA-N
MW473.32 g/mol
LogP4.05
Rot. Bonds8

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

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111401024) has the molecular formula C17H27F3IN3O and a molecular weight of 473.32 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111401024
Molecular FormulaC17H27F3IN3O
Molecular Weight473.32 g/mol
Exact Mass473.12
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C17H26F3N3O.HI/c1-13(2)12-24-10-4-9-22-16(21-3)23-11-14-5-7-15(8-6-14)17(18,19)20;/h5-8,13H,4,9-12H2,1-3H3,(H2,21,22,23);1H
InChIKeyDCMYSZOWHDICJW-UHFFFAOYSA-N
XLogP4.05
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401906
4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111401012
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111400839
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400716
2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111667498
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402072
2-methyl-N-[4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111401643
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111402003
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401320

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111401024) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DCMYSZOWHDICJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O.HI/c1-13(2)12-24-10-4-9-22-16(21-3)23-11-14-5-7-15(8-6-14)17(18,19)20;/h5-8,13H,4,9-12H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 473.32 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111401024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).