3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C18H22F3IN4O — CID 111050341

IUPAC3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccc(OCC(F)(F)F)nc1)NCc1ccccc1.I
InChIInChI=1S/C18H21F3N4O.HI/c1-25(2)17(23-10-14-6-4-3-5-7-14)24-12-15-8-9-16(22-11-15)26-13-18(19,20)21;/h3-9,11H,10,12-13H2,1-2H3,(H,23,24);1H
InChIKeyZHOQFAWQCSNDJJ-UHFFFAOYSA-N
MW494.30 g/mol
LogP3.85
Rot. Bonds6

About 3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111050341) has the molecular formula C18H22F3IN4O and a molecular weight of 494.30 g/mol. Its IUPAC name is 3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111050341
Molecular FormulaC18H22F3IN4O
Molecular Weight494.30 g/mol
Exact Mass494.08
IUPAC Name3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccc(OCC(F)(F)F)nc1)NCc1ccccc1.I
InChIInChI=1S/C18H21F3N4O.HI/c1-25(2)17(23-10-14-6-4-3-5-7-14)24-12-15-8-9-16(22-11-15)26-13-18(19,20)21;/h3-9,11H,10,12-13H2,1-2H3,(H,23,24);1H
InChIKeyZHOQFAWQCSNDJJ-UHFFFAOYSA-N
XLogP3.85
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
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

3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023402
2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111136248
1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871925
3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111052099
3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine
CID 111041651
3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111872419
2-benzyl-1,1-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057756
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111132374
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111216249
2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine
CID 111054171
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111266198
1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111393771

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111050341) is 3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CN(C)/C(=N\Cc1ccc(OCC(F)(F)F)nc1)NCc1ccccc1.I.
What is the InChIKey of 3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is ZHOQFAWQCSNDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O.HI/c1-25(2)17(23-10-14-6-4-3-5-7-14)24-12-15-8-9-16(22-11-15)26-13-18(19,20)21;/h3-9,11H,10,12-13H2,1-2H3,(H,23,24);1H.
What are the key properties of 3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 494.30 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,1-dimethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111050341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).