1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

C20H24FN3O — CID 111562226

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc2c(c1)CCO2)NCc1ccc(F)c(C)c1
InChIInChI=1S/C20H24FN3O/c1-14-11-16(3-5-18(14)21)13-24-20(22-2)23-9-7-15-4-6-19-17(12-15)8-10-25-19/h3-6,11-12H,7-10,13H2,1-2H3,(H2,22,23,24)
InChIKeyNIMKWCIYLHKVLB-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.98
Rot. Bonds5

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111562226) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
PubChem CID111562226
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc2c(c1)CCO2)NCc1ccc(F)c(C)c1
InChIInChI=1S/C20H24FN3O/c1-14-11-16(3-5-18(14)21)13-24-20(22-2)23-9-7-15-4-6-19-17(12-15)8-10-25-19/h3-6,11-12H,7-10,13H2,1-2H3,(H2,22,23,24)
InChIKeyNIMKWCIYLHKVLB-UHFFFAOYSA-N
XLogP2.98
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111562525
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111563049
3-[[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111563298
1-[(5-bromothiophen-2-yl)methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine
CID 111563242
2-[[N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111562272
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111562242
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111213979
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111562549
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111562517
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111562559
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111562984
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111563468

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (CID 111562226) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is C/N=C(/NCCc1ccc2c(c1)CCO2)NCc1ccc(F)c(C)c1.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is NIMKWCIYLHKVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O/c1-14-11-16(3-5-18(14)21)13-24-20(22-2)23-9-7-15-4-6-19-17(12-15)8-10-25-19/h3-6,11-12H,7-10,13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 341.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111562226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).