1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide

C20H23FIN3O — CID 145387974

IUPAC1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(/C(N)=N/I)ccc21
InChIInChI=1S/C20H23FIN3O/c1-25(2)11-3-10-20(16-5-7-17(21)8-6-16)18-9-4-14(19(23)24-22)12-15(18)13-26-20/h4-9,12H,3,10-11,13H2,1-2H3,(H2,23,24)
InChIKeyHCSCGRQNSONFEX-UHFFFAOYSA-N
MW467.33 g/mol
LogP4.00
Rot. Bonds6

About 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide

1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide (PubChem CID 145387974) has the molecular formula C20H23FIN3O and a molecular weight of 467.33 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide
PubChem CID145387974
Molecular FormulaC20H23FIN3O
Molecular Weight467.33 g/mol
Exact Mass467.09
IUPAC Name1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(/C(N)=N/I)ccc21
InChIInChI=1S/C20H23FIN3O/c1-25(2)11-3-10-20(16-5-7-17(21)8-6-16)18-9-4-14(19(23)24-22)12-15(18)13-26-20/h4-9,12H,3,10-11,13H2,1-2H3,(H2,23,24)
InChIKeyHCSCGRQNSONFEX-UHFFFAOYSA-N
XLogP4.00
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide?
The IUPAC name of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide (CID 145387974) is 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(/C(N)=N/I)ccc21.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide?
The InChIKey is HCSCGRQNSONFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FIN3O/c1-25(2)11-3-10-20(16-5-7-17(21)8-6-16)18-9-4-14(19(23)24-22)12-15(18)13-26-20/h4-9,12H,3,10-11,13H2,1-2H3,(H2,23,24).
What are the key properties of 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide?
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide has a molecular weight of 467.33 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N'-iodo-3H-2-benzofuran-5-carboximidamide is sourced from PubChem (CID 145387974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).