1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C17H27F3IN3O — CID 111821952

IUPAC1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1ccc(OC(C)(C)C)cc1C(F)(F)F.I
InChIInChI=1S/C17H26F3N3O.HI/c1-6-23(7-2)15(21)22-11-12-8-9-13(24-16(3,4)5)10-14(12)17(18,19)20;/h8-10H,6-7,11H2,1-5H3,(H2,21,22);1H
InChIKeyWRZYBERGFIBNAE-UHFFFAOYSA-N
MW473.32 g/mol
LogP4.66
Rot. Bonds5

About 1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111821952) has the molecular formula C17H27F3IN3O and a molecular weight of 473.32 g/mol. Its IUPAC name is 1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111821952
Molecular FormulaC17H27F3IN3O
Molecular Weight473.32 g/mol
Exact Mass473.12
IUPAC Name1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1ccc(OC(C)(C)C)cc1C(F)(F)F.I
InChIInChI=1S/C17H26F3N3O.HI/c1-6-23(7-2)15(21)22-11-12-8-9-13(24-16(3,4)5)10-14(12)17(18,19)20;/h8-10H,6-7,11H2,1-5H3,(H2,21,22);1H
InChIKeyWRZYBERGFIBNAE-UHFFFAOYSA-N
XLogP4.66
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1,1-diethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111044977
2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111499641
N-ethyl-2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111694670
2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111694673
1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111694800
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111095787
2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111694755
1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111694636
1,1-diethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051903
1,1-diethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050367
1-butyl-2-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111097702
2-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110031837

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111821952) is 1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/Cc1ccc(OC(C)(C)C)cc1C(F)(F)F.I.
What is the InChIKey of 1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WRZYBERGFIBNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O.HI/c1-6-23(7-2)15(21)22-11-12-8-9-13(24-16(3,4)5)10-14(12)17(18,19)20;/h8-10H,6-7,11H2,1-5H3,(H2,21,22);1H.
What are the key properties of 1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 473.32 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111821952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).