[(2R,3S)-3-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone

C22H25NO2 — CID 73357269

IUPAC[(2R,3S)-3-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1Oc2ccccc2[C@@H]1CCc1ccccc1)N1CCCCC1
InChIInChI=1S/C22H25NO2/c24-22(23-15-7-2-8-16-23)21-19(14-13-17-9-3-1-4-10-17)18-11-5-6-12-20(18)25-21/h1,3-6,9-12,19,21H,2,7-8,13-16H2/t19-,21+/m0/s1
InChIKeyLHEBGDMFEHYIPS-PZJWPPBQSA-N
MW335.45 g/mol
LogP4.18
Rot. Bonds4

About [(2R,3S)-3-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone

[(2R,3S)-3-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone (PubChem CID 73357269) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is [(2R,3S)-3-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2R,3S)-3-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
PubChem CID73357269
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name[(2R,3S)-3-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1Oc2ccccc2[C@@H]1CCc1ccccc1)N1CCCCC1
InChIInChI=1S/C22H25NO2/c24-22(23-15-7-2-8-16-23)21-19(14-13-17-9-3-1-4-10-17)18-11-5-6-12-20(18)25-21/h1,3-6,9-12,19,21H,2,7-8,13-16H2/t19-,21+/m0/s1
InChIKeyLHEBGDMFEHYIPS-PZJWPPBQSA-N
XLogP4.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2R,3S)-3-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone (CID 73357269) is [(2R,3S)-3-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2R,3S)-3-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2R,3S)-3-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone is O=C([C@@H]1Oc2ccccc2[C@@H]1CCc1ccccc1)N1CCCCC1.
What is the InChIKey of [(2R,3S)-3-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
The InChIKey is LHEBGDMFEHYIPS-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H25NO2/c24-22(23-15-7-2-8-16-23)21-19(14-13-17-9-3-1-4-10-17)18-11-5-6-12-20(18)25-21/h1,3-6,9-12,19,21H,2,7-8,13-16H2/t19-,21+/m0/s1.
What are the key properties of [(2R,3S)-3-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone?
[(2R,3S)-3-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone has a molecular weight of 335.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(2-phenylethyl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 73357269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).