3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

C25H33FN2O — CID 72792768

IUPAC3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C25H33FN2O/c1-27(2)14-6-13-25(22-8-10-23(26)11-9-22)24-12-7-20(17-21(24)19-29-25)18-28-15-4-3-5-16-28/h7-12,17H,3-6,13-16,18-19H2,1-2H3
InChIKeyUWNUOIHSSBTGRY-UHFFFAOYSA-N
MW396.55 g/mol
LogP4.93
Rot. Bonds7

About 3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 72792768) has the molecular formula C25H33FN2O and a molecular weight of 396.55 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID72792768
Molecular FormulaC25H33FN2O
Molecular Weight396.55 g/mol
Exact Mass396.26
IUPAC Name3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C25H33FN2O/c1-27(2)14-6-13-25(22-8-10-23(26)11-9-22)24-12-7-20(17-21(24)19-29-25)18-28-15-4-3-5-16-28/h7-12,17H,3-6,13-16,18-19H2,1-2H3
InChIKeyUWNUOIHSSBTGRY-UHFFFAOYSA-N
XLogP4.93
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 72792768) is 3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(CN3CCCCC3)ccc21.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is UWNUOIHSSBTGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O/c1-27(2)14-6-13-25(22-8-10-23(26)11-9-22)24-12-7-20(17-21(24)19-29-25)18-28-15-4-3-5-16-28/h7-12,17H,3-6,13-16,18-19H2,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 396.55 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 72792768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).