1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine

C21H22FN5O2 — CID 111271067

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(-n2ccnc2)c(F)c1)NCC1COc2ccccc2O1
InChIInChI=1S/C21H22FN5O2/c1-23-21(26-12-16-13-28-19-4-2-3-5-20(19)29-16)25-11-15-6-7-18(17(22)10-15)27-9-8-24-14-27/h2-10,14,16H,11-13H2,1H3,(H2,23,25,26)
InChIKeyWTFXFYOTWOCNOT-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.52
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine (PubChem CID 111271067) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
PubChem CID111271067
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(-n2ccnc2)c(F)c1)NCC1COc2ccccc2O1
InChIInChI=1S/C21H22FN5O2/c1-23-21(26-12-16-13-28-19-4-2-3-5-20(19)29-16)25-11-15-6-7-18(17(22)10-15)27-9-8-24-14-27/h2-10,14,16H,11-13H2,1H3,(H2,23,25,26)
InChIKeyWTFXFYOTWOCNOT-UHFFFAOYSA-N
XLogP2.52
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111271066
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
CID 111270623
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]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362379
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602855
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934606
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]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850936
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111270261
1-cyclohexyl-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110957039
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256995
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315699

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine (CID 111271067) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(-n2ccnc2)c(F)c1)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The InChIKey is WTFXFYOTWOCNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-23-21(26-12-16-13-28-19-4-2-3-5-20(19)29-16)25-11-15-6-7-18(17(22)10-15)27-9-8-24-14-27/h2-10,14,16H,11-13H2,1H3,(H2,23,25,26).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine has a molecular weight of 395.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111271067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).