2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine

C17H22F3N5O — CID 111685110

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC(C)Oc1ccccc1F
InChIInChI=1S/C17H22F3N5O/c1-3-21-17(24-11-15-22-8-9-25(15)16(19)20)23-10-12(2)26-14-7-5-4-6-13(14)18/h4-9,12,16H,3,10-11H2,1-2H3,(H2,21,23,24)
InChIKeyHVRATDWUMXJLGJ-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.94
Rot. Bonds8

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine (PubChem CID 111685110) has the molecular formula C17H22F3N5O and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
PubChem CID111685110
Molecular FormulaC17H22F3N5O
Molecular Weight369.39 g/mol
Exact Mass369.18
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC(C)Oc1ccccc1F
InChIInChI=1S/C17H22F3N5O/c1-3-21-17(24-11-15-22-8-9-25(15)16(19)20)23-10-12(2)26-14-7-5-4-6-13(14)18/h4-9,12,16H,3,10-11H2,1-2H3,(H2,21,23,24)
InChIKeyHVRATDWUMXJLGJ-UHFFFAOYSA-N
XLogP2.94
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111683846
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,2-diphenylethyl)-3-ethylguanidine
CID 111357016
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111684686
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493871
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 111683906
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111683936
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111684559
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(2,3-diphenylpropyl)-3-ethylguanidine;hydroiodide
CID 109389612
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111684844
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine
CID 111233663
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111684991
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491581

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine (CID 111685110) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine is CCN/C(=N\Cc1nccn1C(F)F)NCC(C)Oc1ccccc1F.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine?
The InChIKey is HVRATDWUMXJLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O/c1-3-21-17(24-11-15-22-8-9-25(15)16(19)20)23-10-12(2)26-14-7-5-4-6-13(14)18/h4-9,12,16H,3,10-11H2,1-2H3,(H2,21,23,24).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine has a molecular weight of 369.39 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine is sourced from PubChem (CID 111685110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).