1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine

C16H20F3N5 — CID 111854022

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCc1nccn1C(F)F
InChIInChI=1S/C16H20F3N5/c1-3-20-16(22-9-12-4-5-13(17)11(2)8-12)23-10-14-21-6-7-24(14)15(18)19/h4-8,15H,3,9-10H2,1-2H3,(H2,20,22,23)
InChIKeyBTBHVBDCGFMCJR-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.98
Rot. Bonds6

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine (PubChem CID 111854022) has the molecular formula C16H20F3N5 and a molecular weight of 339.37 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine
PubChem CID111854022
Molecular FormulaC16H20F3N5
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCc1nccn1C(F)F
InChIInChI=1S/C16H20F3N5/c1-3-20-16(22-9-12-4-5-13(17)11(2)8-12)23-10-14-21-6-7-24(14)15(18)19/h4-8,15H,3,9-10H2,1-2H3,(H2,20,22,23)
InChIKeyBTBHVBDCGFMCJR-UHFFFAOYSA-N
XLogP2.98
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.98
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'}

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Related Compounds

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-[(2,4-dimethylphenyl)methyl]-3-ethylguanidine
CID 111938481
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111853853
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955705
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413016
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111853967
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952882
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111853408
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111853969
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851519
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111854250
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111853350

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine (CID 111854022) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(F)c(C)c1)NCc1nccn1C(F)F.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine?
The InChIKey is BTBHVBDCGFMCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5/c1-3-20-16(22-9-12-4-5-13(17)11(2)8-12)23-10-14-21-6-7-24(14)15(18)19/h4-8,15H,3,9-10H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine has a molecular weight of 339.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111854022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).