1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one

C24H27NO4 — CID 143401022

IUPAC1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one
SMILESCC(C)=C(C(=O)N1CCC(O)(c2ccc3c(c2)OCO3)CC1)c1ccccc1C
InChIInChI=1S/C24H27NO4/c1-16(2)22(19-7-5-4-6-17(19)3)23(26)25-12-10-24(27,11-13-25)18-8-9-20-21(14-18)29-15-28-20/h4-9,14,27H,10-13,15H2,1-3H3
InChIKeyWZYSVFDLBODUTC-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.03
Rot. Bonds3

About 1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one

1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one (PubChem CID 143401022) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one
PubChem CID143401022
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one
SMILESCC(C)=C(C(=O)N1CCC(O)(c2ccc3c(c2)OCO3)CC1)c1ccccc1C
InChIInChI=1S/C24H27NO4/c1-16(2)22(19-7-5-4-6-17(19)3)23(26)25-12-10-24(27,11-13-25)18-8-9-20-21(14-18)29-15-28-20/h4-9,14,27H,10-13,15H2,1-3H3
InChIKeyWZYSVFDLBODUTC-UHFFFAOYSA-N
XLogP4.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 26334405
[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-(6-chloro-1H-indol-3-yl)methanone
CID 59429643
2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110802155
4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol
CID 16673266
[4-[(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl] acetate
CID 15034740
4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol
CID 51501356
4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)sulfonylpiperidin-4-ol
CID 652940
4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid
CID 69378241
3-(1,3-benzodioxol-5-yl)oxetan-3-ol
CID 75406892
4-(1,3-benzodioxol-5-yl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 16673100
5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-3-(dimethylamino)-4-phenyl-1,3-oxazolidin-2-one
CID 152712630
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one (CID 143401022) is 1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one is CC(C)=C(C(=O)N1CCC(O)(c2ccc3c(c2)OCO3)CC1)c1ccccc1C.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one?
The InChIKey is WZYSVFDLBODUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-16(2)22(19-7-5-4-6-17(19)3)23(26)25-12-10-24(27,11-13-25)18-8-9-20-21(14-18)29-15-28-20/h4-9,14,27H,10-13,15H2,1-3H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one?
1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one has a molecular weight of 393.48 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-3-methyl-2-(2-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 143401022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).