2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine

C16H20F3N5 — CID 111285481

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)N(C)Cc1cccc(F)c1
InChIInChI=1S/C16H20F3N5/c1-3-20-16(22-10-14-21-7-8-24(14)15(18)19)23(2)11-12-5-4-6-13(17)9-12/h4-9,15H,3,10-11H2,1-2H3,(H,20,22)
InChIKeyPTMURPQESJSBCC-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.01
Rot. Bonds6

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine (PubChem CID 111285481) has the molecular formula C16H20F3N5 and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
PubChem CID111285481
Molecular FormulaC16H20F3N5
Molecular Weight339.37 g/mol
Exact Mass339.17
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)N(C)Cc1cccc(F)c1
InChIInChI=1S/C16H20F3N5/c1-3-20-16(22-10-14-21-7-8-24(14)15(18)19)23(2)11-12-5-4-6-13(17)9-12/h4-9,15H,3,10-11H2,1-2H3,(H,20,22)
InChIKeyPTMURPQESJSBCC-UHFFFAOYSA-N
XLogP3.01
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.01
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'}

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Related Compounds

1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111305460
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111286046
1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine
CID 111288049
2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285825
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111286486
3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111285476
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111286076
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-prop-2-enylguanidine
CID 111285057
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285391
1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111308251
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-prop-2-enylguanidine;hydroiodide
CID 111285056
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111638276

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine (CID 111285481) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine is CCN/C(=N\Cc1nccn1C(F)F)N(C)Cc1cccc(F)c1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
The InChIKey is PTMURPQESJSBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5/c1-3-20-16(22-10-14-21-7-8-24(14)15(18)19)23(2)11-12-5-4-6-13(17)9-12/h4-9,15H,3,10-11H2,1-2H3,(H,20,22).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine has a molecular weight of 339.37 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111285481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).