(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one

C16H19NO4 — CID 114679815

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)CCC1O
InChIInChI=1S/C16H19NO4/c1-11-9-17(7-6-13(11)18)16(19)5-3-12-2-4-14-15(8-12)21-10-20-14/h2-5,8,11,13,18H,6-7,9-10H2,1H3/b5-3+
InChIKeyJBLCKMKMSICWRA-HWKANZROSA-N
MW289.33 g/mol
LogP1.66
Rot. Bonds2

About (E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 114679815) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID114679815
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)CCC1O
InChIInChI=1S/C16H19NO4/c1-11-9-17(7-6-13(11)18)16(19)5-3-12-2-4-14-15(8-12)21-10-20-14/h2-5,8,11,13,18H,6-7,9-10H2,1H3/b5-3+
InChIKeyJBLCKMKMSICWRA-HWKANZROSA-N
XLogP1.66
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.66
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

(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193
3-(1,3-benzodioxol-5-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76991236
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 29056887
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)penta-2,4-dien-1-one
CID 53303200
4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]morpholine-3,5-dione
CID 131703185
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 90616321
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
CID 2171808
(E)-1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 117055158

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one (CID 114679815) is (E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one is CC1CN(C(=O)/C=C/c2ccc3c(c2)OCO3)CCC1O.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is JBLCKMKMSICWRA-HWKANZROSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11-9-17(7-6-13(11)18)16(19)5-3-12-2-4-14-15(8-12)21-10-20-14/h2-5,8,11,13,18H,6-7,9-10H2,1H3/b5-3+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 289.33 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 114679815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).