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

C17H19F2N3 — CID 111785895

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1C)NCc1cc(F)ccc1F
InChIInChI=1S/C17H19F2N3/c1-12-5-3-4-6-13(12)10-21-17(20-2)22-11-14-9-15(18)7-8-16(14)19/h3-9H,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyOTTLGPHDWXOPIG-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.14
Rot. Bonds4

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

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine (PubChem CID 111785895) 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-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
PubChem CID111785895
Molecular FormulaC17H19F2N3
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1C)NCc1cc(F)ccc1F
InChIInChI=1S/C17H19F2N3/c1-12-5-3-4-6-13(12)10-21-17(20-2)22-11-14-9-15(18)7-8-16(14)19/h3-9H,10-11H2,1-2H3,(H2,20,21,22)
InChIKeyOTTLGPHDWXOPIG-UHFFFAOYSA-N
XLogP3.14
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.14
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

1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111785338
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111548269
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783470
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 111545893
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111901821
2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111903449
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111903389
1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111901791

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine (CID 111785895) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine is C/N=C(\NCc1ccccc1C)NCc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
The InChIKey is OTTLGPHDWXOPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3/c1-12-5-3-4-6-13(12)10-21-17(20-2)22-11-14-9-15(18)7-8-16(14)19/h3-9H,10-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine has a molecular weight of 303.36 g/mol, XLogP of 3.14, 4 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-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111785895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).