1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C17H27F3IN3 — CID 111989750

IUPAC1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCC(CC)(CN/C(=N/C)NCCC(F)(F)F)c1ccccc1.I
InChIInChI=1S/C17H26F3N3.HI/c1-4-16(5-2,14-9-7-6-8-10-14)13-23-15(21-3)22-12-11-17(18,19)20;/h6-10H,4-5,11-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyCSCPEDOOTQXJIC-UHFFFAOYSA-N
MW457.32 g/mol
LogP4.48
Rot. Bonds7

About 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111989750) has the molecular formula C17H27F3IN3 and a molecular weight of 457.32 g/mol. Its IUPAC name is 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111989750
Molecular FormulaC17H27F3IN3
Molecular Weight457.32 g/mol
Exact Mass457.12
IUPAC Name1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCC(CC)(CN/C(=N/C)NCCC(F)(F)F)c1ccccc1.I
InChIInChI=1S/C17H26F3N3.HI/c1-4-16(5-2,14-9-7-6-8-10-14)13-23-15(21-3)22-12-11-17(18,19)20;/h6-10H,4-5,11-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyCSCPEDOOTQXJIC-UHFFFAOYSA-N
XLogP4.48
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

Analyze 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491715
1-(2-ethyl-2-phenylbutyl)-2,3-dimethylguanidine;hydroiodide
CID 111465793
N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111694422
1-(2-ethyl-2-phenylbutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111694591
1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111694513
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494061
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111694425
1-[2-(3-chlorophenyl)-2-methylpropyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472332
1-[(2-chlorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778388
2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472925
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111694590
1-[3-(2-chlorophenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471550

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111989750) is 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCC(CC)(CN/C(=N/C)NCCC(F)(F)F)c1ccccc1.I.
What is the InChIKey of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is CSCPEDOOTQXJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3.HI/c1-4-16(5-2,14-9-7-6-8-10-14)13-23-15(21-3)22-12-11-17(18,19)20;/h6-10H,4-5,11-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 457.32 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111989750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).