2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

C12H24F3IN4 — CID 111962650

IUPAC2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NC1CC1C.I
InChIInChI=1S/C12H23F3N4.HI/c1-9-7-10(9)18-11(16-2)17-5-4-6-19(3)8-12(13,14)15;/h9-10H,4-8H2,1-3H3,(H2,16,17,18);1H
InChIKeyFBNWASLGURGUII-UHFFFAOYSA-N
MW408.25 g/mol
LogP2.06
Rot. Bonds6

About 2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111962650) has the molecular formula C12H24F3IN4 and a molecular weight of 408.25 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
PubChem CID111962650
Molecular FormulaC12H24F3IN4
Molecular Weight408.25 g/mol
Exact Mass408.10
IUPAC Name2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NC1CC1C.I
InChIInChI=1S/C12H23F3N4.HI/c1-9-7-10(9)18-11(16-2)17-5-4-6-19(3)8-12(13,14)15;/h9-10H,4-8H2,1-3H3,(H2,16,17,18);1H
InChIKeyFBNWASLGURGUII-UHFFFAOYSA-N
XLogP2.06
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 52.06
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

2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
CID 111128687
1-(2-methoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 110941607
1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111833888
1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111835244
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111397727
1-(3-butoxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111240064
2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-pentylguanidine;hydroiodide
CID 111834770
1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111896963
1-(3,3-dimethylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111878126
2-methyl-1-(2-methylcyclopropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111961691
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911041
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111623616

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 111962650) is 2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is C/N=C(\NCCCN(C)CC(F)(F)F)NC1CC1C.I.
What is the InChIKey of 2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is FBNWASLGURGUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4.HI/c1-9-7-10(9)18-11(16-2)17-5-4-6-19(3)8-12(13,14)15;/h9-10H,4-8H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 408.25 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111962650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).