1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine

C18H22FN3 — CID 111135631

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1ccc(C)c(F)c1
InChIInChI=1S/C18H22FN3/c1-14-8-9-16(12-17(14)19)13-22-18(20-2)21-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,22)
InChIKeyGLTHIHDWTCAEOY-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.04
Rot. Bonds5

About 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine

1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine (PubChem CID 111135631) has the molecular formula C18H22FN3 and a molecular weight of 299.39 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
PubChem CID111135631
Molecular FormulaC18H22FN3
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1ccc(C)c(F)c1
InChIInChI=1S/C18H22FN3/c1-14-8-9-16(12-17(14)19)13-22-18(20-2)21-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,22)
InChIKeyGLTHIHDWTCAEOY-UHFFFAOYSA-N
XLogP3.04
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.04
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-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111846603
1-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135517
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979148
N-benzyl-3-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111846788
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111844521
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216563
1-[(3-cyanophenyl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846458
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170811
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111847075
1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134372

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine (CID 111135631) is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine is C/N=C(\NCCc1ccccc1)NCc1ccc(C)c(F)c1.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The InChIKey is GLTHIHDWTCAEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3/c1-14-8-9-16(12-17(14)19)13-22-18(20-2)21-11-10-15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine?
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine has a molecular weight of 299.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111135631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).