1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C18H25F3IN3O2 — CID 109396072

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCC1=CCOCC1.I
InChIInChI=1S/C18H24F3N3O2.HI/c1-2-22-17(23-10-7-14-8-11-25-12-9-14)24-13-15-5-3-4-6-16(15)26-18(19,20)21;/h3-6,8H,2,7,9-13H2,1H3,(H2,22,23,24);1H
InChIKeyRZMDXJCYSLRXCC-UHFFFAOYSA-N
MW499.32 g/mol
LogP4.00
Rot. Bonds7

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109396072) has the molecular formula C18H25F3IN3O2 and a molecular weight of 499.32 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID109396072
Molecular FormulaC18H25F3IN3O2
Molecular Weight499.32 g/mol
Exact Mass499.09
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCC1=CCOCC1.I
InChIInChI=1S/C18H24F3N3O2.HI/c1-2-22-17(23-10-7-14-8-11-25-12-9-14)24-13-15-5-3-4-6-16(15)26-18(19,20)21;/h3-6,8H,2,7,9-13H2,1H3,(H2,22,23,24);1H
InChIKeyRZMDXJCYSLRXCC-UHFFFAOYSA-N
XLogP4.00
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.32
LogP ≤ 54.00
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 109393638
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109396074
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 109396437
2-[2-(2-chlorophenyl)ethyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109396455
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)butyl]guanidine
CID 109395900
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 109396568
3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111848218
1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847405
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide
CID 109392523
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847989
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847454
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848042

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 109396072) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)(F)F)NCCC1=CCOCC1.I.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RZMDXJCYSLRXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2.HI/c1-2-22-17(23-10-7-14-8-11-25-12-9-14)24-13-15-5-3-4-6-16(15)26-18(19,20)21;/h3-6,8H,2,7,9-13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 499.32 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109396072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).