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

C18H22F3IN4O — CID 111136248

IUPAC2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCc1ccc(OCC(F)(F)F)nc1.I
InChIInChI=1S/C18H21F3N4O.HI/c1-22-17(23-10-9-14-5-3-2-4-6-14)25-12-15-7-8-16(24-11-15)26-13-18(19,20)21;/h2-8,11H,9-10,12-13H2,1H3,(H2,22,23,25);1H
InChIKeyGVXXQBIZMNRSFX-UHFFFAOYSA-N
MW494.30 g/mol
LogP3.55
Rot. Bonds7

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

2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111136248) has the molecular formula C18H22F3IN4O and a molecular weight of 494.30 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111136248
Molecular FormulaC18H22F3IN4O
Molecular Weight494.30 g/mol
Exact Mass494.08
IUPAC Name2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCc1ccc(OCC(F)(F)F)nc1.I
InChIInChI=1S/C18H21F3N4O.HI/c1-22-17(23-10-9-14-5-3-2-4-6-14)25-12-15-7-8-16(24-11-15)26-13-18(19,20)21;/h2-8,11H,9-10,12-13H2,1H3,(H2,22,23,25);1H
InChIKeyGVXXQBIZMNRSFX-UHFFFAOYSA-N
XLogP3.55
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.30
LogP ≤ 53.55
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'}

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Related Compounds

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111395082
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111395083
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111882203
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111266198
2-methyl-1-(3-methylbutyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110977027
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111132374
2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268061
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111183950
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111250865
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111693343
2-methyl-1-(2-phenylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111135040
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134454

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111136248) is 2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccccc1)NCc1ccc(OCC(F)(F)F)nc1.I.
What is the InChIKey of 2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is GVXXQBIZMNRSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O.HI/c1-22-17(23-10-9-14-5-3-2-4-6-14)25-12-15-7-8-16(24-11-15)26-13-18(19,20)21;/h2-8,11H,9-10,12-13H2,1H3,(H2,22,23,25);1H.
What are the key properties of 2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 494.30 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylethyl)-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111136248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).