(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one

C21H23N3O4 — CID 122257809

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one
SMILESCc1cc(C)nc(OC2CCCN(C(=O)/C=C/c3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C21H23N3O4/c1-14-10-15(2)23-21(22-14)28-17-4-3-9-24(12-17)20(25)8-6-16-5-7-18-19(11-16)27-13-26-18/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3/b8-6+
InChIKeyLLAXRPBBJGNTLF-SOFGYWHQSA-N
MW381.43 g/mol
LogP2.91
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 122257809) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one
PubChem CID122257809
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one
SMILESCc1cc(C)nc(OC2CCCN(C(=O)/C=C/c3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C21H23N3O4/c1-14-10-15(2)23-21(22-14)28-17-4-3-9-24(12-17)20(25)8-6-16-5-7-18-19(11-16)27-13-26-18/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3/b8-6+
InChIKeyLLAXRPBBJGNTLF-SOFGYWHQSA-N
XLogP2.91
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]prop-2-en-1-one
CID 122260291
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 117054415
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
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
1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
CID 124891027
1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55812973
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 117054484
(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
[2-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl] acetate
CID 122267162

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one (CID 122257809) is (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one is Cc1cc(C)nc(OC2CCCN(C(=O)/C=C/c3ccc4c(c3)OCO4)C2)n1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is LLAXRPBBJGNTLF-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14-10-15(2)23-21(22-14)28-17-4-3-9-24(12-17)20(25)8-6-16-5-7-18-19(11-16)27-13-26-18/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3/b8-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 381.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122257809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).