1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine

C16H21F2N5O2 — CID 111878525

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(OC)cc1OC)NCc1nccn1C(F)F
InChIInChI=1S/C16H21F2N5O2/c1-19-16(22-10-14-20-6-7-23(14)15(17)18)21-9-11-4-5-12(24-2)8-13(11)25-3/h4-8,15H,9-10H2,1-3H3,(H2,19,21,22)
InChIKeyFPYZVQIMRVUZKK-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.16
Rot. Bonds7

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111878525) has the molecular formula C16H21F2N5O2 and a molecular weight of 353.37 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
PubChem CID111878525
Molecular FormulaC16H21F2N5O2
Molecular Weight353.37 g/mol
Exact Mass353.17
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(OC)cc1OC)NCc1nccn1C(F)F
InChIInChI=1S/C16H21F2N5O2/c1-19-16(22-10-14-20-6-7-23(14)15(17)18)21-9-11-4-5-12(24-2)8-13(11)25-3/h4-8,15H,9-10H2,1-3H3,(H2,19,21,22)
InChIKeyFPYZVQIMRVUZKK-UHFFFAOYSA-N
XLogP2.16
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171463
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214649
1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111198129
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848224
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360209
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111708677
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111677750
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111308989
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111683846
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111357170
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111677664

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine (CID 111878525) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(OC)cc1OC)NCc1nccn1C(F)F.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is FPYZVQIMRVUZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5O2/c1-19-16(22-10-14-20-6-7-23(14)15(17)18)21-9-11-4-5-12(24-2)8-13(11)25-3/h4-8,15H,9-10H2,1-3H3,(H2,19,21,22).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 353.37 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111878525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).