2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C16H23F3IN3O2 — CID 110033320

IUPAC2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCC1CCCCO1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H22F3N3O2.HI/c17-16(18,19)24-14-9-2-1-8-13(14)22-15(20)21-10-5-7-12-6-3-4-11-23-12;/h1-2,8-9,12H,3-7,10-11H2,(H3,20,21,22);1H
InChIKeyHUIVNYNKEHIJDD-UHFFFAOYSA-N
MW473.28 g/mol
LogP4.28
Rot. Bonds6

About 2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 110033320) has the molecular formula C16H23F3IN3O2 and a molecular weight of 473.28 g/mol. Its IUPAC name is 2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID110033320
Molecular FormulaC16H23F3IN3O2
Molecular Weight473.28 g/mol
Exact Mass473.08
IUPAC Name2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCC1CCCCO1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H22F3N3O2.HI/c17-16(18,19)24-14-9-2-1-8-13(14)22-15(20)21-10-5-7-12-6-3-4-11-23-12;/h1-2,8-9,12H,3-7,10-11H2,(H3,20,21,22);1H
InChIKeyHUIVNYNKEHIJDD-UHFFFAOYSA-N
XLogP4.28
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.28
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]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

2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 110029210
2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 119955491
2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 109378062
1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018774
2-[(2,5-dimethyloxolan-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 122099258
2-[3-(oxolan-2-ylmethoxy)propyl]-1-phenylguanidine
CID 110913496
2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110028833
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 119955496
1-tert-butyl-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018771
2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 120514508
1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethoxy)phenyl]urea
CID 60577749
2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 119955498

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 110033320) is 2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide is I.N/C(=N\CCCC1CCCCO1)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is HUIVNYNKEHIJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2.HI/c17-16(18,19)24-14-9-2-1-8-13(14)22-15(20)21-10-5-7-12-6-3-4-11-23-12;/h1-2,8-9,12H,3-7,10-11H2,(H3,20,21,22);1H.
What are the key properties of 2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 473.28 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 110033320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).