1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one

C22H28N2O3 — CID 91487080

IUPAC1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCC1(C)CC(n2c(O)ccc2O)CC(C)(C)N1C(=O)C=Cc1ccccc1
InChIInChI=1S/C22H28N2O3/c1-21(2)14-17(23-18(25)12-13-19(23)26)15-22(3,4)24(21)20(27)11-10-16-8-6-5-7-9-16/h5-13,17,25-26H,14-15H2,1-4H3
InChIKeyLUIXDFHEOWZQMV-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.33
Rot. Bonds3

About 1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one

1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 91487080) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID91487080
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCC1(C)CC(n2c(O)ccc2O)CC(C)(C)N1C(=O)C=Cc1ccccc1
InChIInChI=1S/C22H28N2O3/c1-21(2)14-17(23-18(25)12-13-19(23)26)15-22(3,4)24(21)20(27)11-10-16-8-6-5-7-9-16/h5-13,17,25-26H,14-15H2,1-4H3
InChIKeyLUIXDFHEOWZQMV-UHFFFAOYSA-N
XLogP4.33
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
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1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one
CID 129424094
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862
ethane;1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbaldehyde
CID 91411827
(E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 124892263
(E)-3-phenyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 121019054
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one
CID 67871205
(E)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylprop-2-en-1-one
CID 122255198

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one (CID 91487080) is 1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one is CC1(C)CC(n2c(O)ccc2O)CC(C)(C)N1C(=O)C=Cc1ccccc1.
What is the InChIKey of 1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is LUIXDFHEOWZQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-21(2)14-17(23-18(25)12-13-19(23)26)15-22(3,4)24(21)20(27)11-10-16-8-6-5-7-9-16/h5-13,17,25-26H,14-15H2,1-4H3.
What are the key properties of 1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one?
1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 368.48 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dihydroxypyrrol-1-yl)-2,2,6,6-tetramethylpiperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 91487080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).