1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide

C17H21F3IN5 — CID 119142380

IUPAC1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nccn1CC(F)(F)F)Nc1cccc2c1CCCC2
InChIInChI=1S/C17H20F3N5.HI/c18-17(19,20)11-25-9-8-22-15(25)10-23-16(21)24-14-7-3-5-12-4-1-2-6-13(12)14;/h3,5,7-9H,1-2,4,6,10-11H2,(H3,21,23,24);1H
InChIKeyJMHRQCFRUKKSAI-UHFFFAOYSA-N
MW479.29 g/mol
LogP3.87
Rot. Bonds4

About 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide

1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 119142380) has the molecular formula C17H21F3IN5 and a molecular weight of 479.29 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID119142380
Molecular FormulaC17H21F3IN5
Molecular Weight479.29 g/mol
Exact Mass479.08
IUPAC Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nccn1CC(F)(F)F)Nc1cccc2c1CCCC2
InChIInChI=1S/C17H20F3N5.HI/c18-17(19,20)11-25-9-8-22-15(25)10-23-16(21)24-14-7-3-5-12-4-1-2-6-13(12)14;/h3,5,7-9H,1-2,4,6,10-11H2,(H3,21,23,24);1H
InChIKeyJMHRQCFRUKKSAI-UHFFFAOYSA-N
XLogP3.87
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.29
LogP ≤ 53.87
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

2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111817947
2-[2-(2-methylimidazol-1-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 119142370
2-(isoquinolin-1-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720826
1-cyclopentyl-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 119121482
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,3-thiazol-2-ylmethyl)guanidine
CID 119142337
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721534
2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721416
2-[(4-ethyl-2-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 120671939
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111720959
2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720865
2-(quinolin-8-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721553
2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111720842

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide (CID 119142380) is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1nccn1CC(F)(F)F)Nc1cccc2c1CCCC2.
What is the InChIKey of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is JMHRQCFRUKKSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5.HI/c18-17(19,20)11-25-9-8-22-15(25)10-23-16(21)24-14-7-3-5-12-4-1-2-6-13(12)14;/h3,5,7-9H,1-2,4,6,10-11H2,(H3,21,23,24);1H.
What are the key properties of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 479.29 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119142380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).