1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine

C17H19F2N3 — CID 111780718

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1cc(F)ccc1F
InChIInChI=1S/C17H19F2N3/c1-20-17(21-10-9-13-5-3-2-4-6-13)22-12-14-11-15(18)7-8-16(14)19/h2-8,11H,9-10,12H2,1H3,(H2,20,21,22)
InChIKeyQIBTYQYWEJFKLT-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.87
Rot. Bonds5

About 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine (PubChem CID 111780718) has the molecular formula C17H19F2N3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
PubChem CID111780718
Molecular FormulaC17H19F2N3
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1cc(F)ccc1F
InChIInChI=1S/C17H19F2N3/c1-20-17(21-10-9-13-5-3-2-4-6-13)22-12-14-11-15(18)7-8-16(14)19/h2-8,11H,9-10,12H2,1H3,(H2,20,21,22)
InChIKeyQIBTYQYWEJFKLT-UHFFFAOYSA-N
XLogP2.87
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111903437
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111902108
1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111546324
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785895
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111548269
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 109446253
1-[(2,5-difluorophenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111779722
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135631
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111498354
1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111902140
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine (CID 111780718) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine is C/N=C(\NCCc1ccccc1)NCc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The InChIKey is QIBTYQYWEJFKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3/c1-20-17(21-10-9-13-5-3-2-4-6-13)22-12-14-11-15(18)7-8-16(14)19/h2-8,11H,9-10,12H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine has a molecular weight of 303.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111780718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).