1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C17H28F3IN4O — CID 111848394

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCC(C)N(C)CCN/C(=N\C)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C17H27F3N4O.HI/c1-5-13(2)24(4)11-10-22-16(21-3)23-12-14-8-6-7-9-15(14)25-17(18,19)20;/h6-9,13H,5,10-12H2,1-4H3,(H2,21,22,23);1H
InChIKeyGIKRWLRIWQZHPK-UHFFFAOYSA-N
MW488.34 g/mol
LogP3.60
Rot. Bonds8

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111848394) has the molecular formula C17H28F3IN4O and a molecular weight of 488.34 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111848394
Molecular FormulaC17H28F3IN4O
Molecular Weight488.34 g/mol
Exact Mass488.13
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCC(C)N(C)CCN/C(=N\C)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C17H27F3N4O.HI/c1-5-13(2)24(4)11-10-22-16(21-3)23-12-14-8-6-7-9-15(14)25-17(18,19)20;/h6-9,13H,5,10-12H2,1-4H3,(H2,21,22,23);1H
InChIKeyGIKRWLRIWQZHPK-UHFFFAOYSA-N
XLogP3.60
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(diethylamino)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848271
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556669
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847579
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360247
1-(2-ethylsulfonylethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848266
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847482
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340175
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847922
1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848436
methyl 3-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111847884
2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111587694
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851848

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111848394) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is CCC(C)N(C)CCN/C(=N\C)NCc1ccccc1OC(F)(F)F.I.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GIKRWLRIWQZHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4O.HI/c1-5-13(2)24(4)11-10-22-16(21-3)23-12-14-8-6-7-9-15(14)25-17(18,19)20;/h6-9,13H,5,10-12H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 488.34 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111848394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).