(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C17H23NO4 — CID 1051540

IUPAC(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C17H23NO4/c1-20-14-11-13(12-15(21-2)17(14)22-3)7-8-16(19)18-9-5-4-6-10-18/h7-8,11-12H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyGGOVLAUMYLPYAZ-BQYQJAHWSA-N
MW305.37 g/mol
LogP2.74
Rot. Bonds5

About (E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 1051540) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID1051540
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)N2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C17H23NO4/c1-20-14-11-13(12-15(21-2)17(14)22-3)7-8-16(19)18-9-5-4-6-10-18/h7-8,11-12H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyGGOVLAUMYLPYAZ-BQYQJAHWSA-N
XLogP2.74
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
CID 118715509
(E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 171678586
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 31716768
hydrogen sulfite;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46218906
(E)-1-(4-methylsulfonylpiperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90585187
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346
3-(3,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 86014183
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769629
benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46219161
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337

Frequently Asked Questions

What is the IUPAC name of (E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 1051540) is (E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCCCC2)cc(OC)c1OC.
What is the InChIKey of (E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is GGOVLAUMYLPYAZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H23NO4/c1-20-14-11-13(12-15(21-2)17(14)22-3)7-8-16(19)18-9-5-4-6-10-18/h7-8,11-12H,4-6,9-10H2,1-3H3/b8-7+.
What are the key properties of (E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 305.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 1051540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).