1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

C22H22FN5O — CID 111602855

IUPAC1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(-n2ccnc2)c(F)c1)NCc1oc2ccccc2c1C
InChIInChI=1S/C22H22FN5O/c1-15-17-5-3-4-6-20(17)29-21(15)13-27-22(24-2)26-12-16-7-8-19(18(23)11-16)28-10-9-25-14-28/h3-11,14H,12-13H2,1-2H3,(H2,24,26,27)
InChIKeyGBUYKFLRQXSORA-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.93
Rot. Bonds5

About 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (PubChem CID 111602855) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
PubChem CID111602855
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(-n2ccnc2)c(F)c1)NCc1oc2ccccc2c1C
InChIInChI=1S/C22H22FN5O/c1-15-17-5-3-4-6-20(17)29-21(15)13-27-22(24-2)26-12-16-7-8-19(18(23)11-16)28-10-9-25-14-28/h3-11,14H,12-13H2,1-2H3,(H2,24,26,27)
InChIKeyGBUYKFLRQXSORA-UHFFFAOYSA-N
XLogP3.93
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362379
1-[2-(3-chlorophenyl)ethyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111358313
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109430870
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934606
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956087
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850936
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111271067
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111271066
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111866274
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590667
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626868
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111534630

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The IUPAC name of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (CID 111602855) is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is C/N=C(\NCc1ccc(-n2ccnc2)c(F)c1)NCc1oc2ccccc2c1C.
What is the InChIKey of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The InChIKey is GBUYKFLRQXSORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-15-17-5-3-4-6-20(17)29-21(15)13-27-22(24-2)26-12-16-7-8-19(18(23)11-16)28-10-9-25-14-28/h3-11,14H,12-13H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine has a molecular weight of 391.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is sourced from PubChem (CID 111602855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).