1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine

C17H21F4N5O — CID 111288049

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H21F4N5O/c1-3-22-17(24-10-14-23-8-9-26(14)15(18)19)25(2)11-12-4-6-13(7-5-12)27-16(20)21/h4-9,15-16H,3,10-11H2,1-2H3,(H,22,24)
InChIKeyGJJORGZIPNKNJL-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.48
Rot. Bonds8

About 1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine

1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine (PubChem CID 111288049) has the molecular formula C17H21F4N5O and a molecular weight of 387.38 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine
PubChem CID111288049
Molecular FormulaC17H21F4N5O
Molecular Weight387.38 g/mol
Exact Mass387.17
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H21F4N5O/c1-3-22-17(24-10-14-23-8-9-26(14)15(18)19)25(2)11-12-4-6-13(7-5-12)27-16(20)21/h4-9,15-16H,3,10-11H2,1-2H3,(H,22,24)
InChIKeyGJJORGZIPNKNJL-UHFFFAOYSA-N
XLogP3.48
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
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-[[4-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288454
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285481
1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111305460
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111288086
1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111308251
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111288646
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine;hydroiodide
CID 111288072
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111288160
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514375
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-1-methylguanidine;hydroiodide
CID 111288322
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111287830
3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111288701

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine (CID 111288049) is 1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine is CCN/C(=N\Cc1nccn1C(F)F)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine?
The InChIKey is GJJORGZIPNKNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4N5O/c1-3-22-17(24-10-14-23-8-9-26(14)15(18)19)25(2)11-12-4-6-13(7-5-12)27-16(20)21/h4-9,15-16H,3,10-11H2,1-2H3,(H,22,24).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine?
1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine has a molecular weight of 387.38 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine is sourced from PubChem (CID 111288049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).