1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one

C17H21NO5 — CID 689050

IUPAC1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
SMILESCOc1cc(/C=C/C(=O)N2CCCCC2=O)cc(OC)c1OC
InChIInChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3/b8-7+
InChIKeyHPXUNEGPCPQBQY-BQYQJAHWSA-N
MW319.36 g/mol
LogP2.26
Rot. Bonds5

About 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one

1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one (PubChem CID 689050) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
PubChem CID689050
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
SMILESCOc1cc(/C=C/C(=O)N2CCCCC2=O)cc(OC)c1OC
InChIInChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3/b8-7+
InChIKeyHPXUNEGPCPQBQY-BQYQJAHWSA-N
XLogP2.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid
CID 175257650
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
(3E)-3-[(2-chlorophenyl)methylidene]-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 118689456
(E)-1-(7-methoxy-2,3-dihydroindol-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 172907368
[2-methoxy-4-[3-oxo-3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-1-yl]prop-1-enyl]phenyl] acetate
CID 171324550
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346
(E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 171678586
(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
CID 118715509
1-[8-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
CID 117054346
(3E)-1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-2-one
CID 155539296

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one?
The IUPAC name of 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one (CID 689050) is 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one.
What is the SMILES notation for 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one?
The canonical SMILES for 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one is COc1cc(/C=C/C(=O)N2CCCCC2=O)cc(OC)c1OC.
What is the InChIKey of 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one?
The InChIKey is HPXUNEGPCPQBQY-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3/b8-7+.
What are the key properties of 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one?
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one has a molecular weight of 319.36 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one is sourced from PubChem (CID 689050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).