4-(dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]butan-1-one

C25H33FN2O2 — CID 56643874

IUPAC4-(dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]butan-1-one
SMILESCN(C)CCCC(=O)c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1
InChIInChI=1S/C25H33FN2O2/c1-27(2)15-5-7-24(29)19-8-13-23-20(17-19)18-30-25(23,14-6-16-28(3)4)21-9-11-22(26)12-10-21/h8-13,17H,5-7,14-16,18H2,1-4H3
InChIKeyAQRPROCETRZTEF-UHFFFAOYSA-N
MW412.55 g/mol
LogP4.47
Rot. Bonds10

About 4-(dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]butan-1-one

4-(dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]butan-1-one (PubChem CID 56643874) has the molecular formula C25H33FN2O2 and a molecular weight of 412.55 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]butan-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]butan-1-one
PubChem CID56643874
Molecular FormulaC25H33FN2O2
Molecular Weight412.55 g/mol
Exact Mass412.25
IUPAC Name4-(dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]butan-1-one
SMILESCN(C)CCCC(=O)c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1
InChIInChI=1S/C25H33FN2O2/c1-27(2)15-5-7-24(29)19-8-13-23-20(17-19)18-30-25(23,14-6-16-28(3)4)21-9-11-22(26)12-10-21/h8-13,17H,5-7,14-16,18H2,1-4H3
InChIKeyAQRPROCETRZTEF-UHFFFAOYSA-N
XLogP4.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]butan-1-one?
The IUPAC name of 4-(dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]butan-1-one (CID 56643874) is 4-(dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]butan-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]butan-1-one?
The canonical SMILES for 4-(dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]butan-1-one is CN(C)CCCC(=O)c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1.
What is the InChIKey of 4-(dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]butan-1-one?
The InChIKey is AQRPROCETRZTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O2/c1-27(2)15-5-7-24(29)19-8-13-23-20(17-19)18-30-25(23,14-6-16-28(3)4)21-9-11-22(26)12-10-21/h8-13,17H,5-7,14-16,18H2,1-4H3.
What are the key properties of 4-(dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]butan-1-one?
4-(dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]butan-1-one has a molecular weight of 412.55 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]butan-1-one is sourced from PubChem (CID 56643874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).