(E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one

C20H27NO3 — CID 11956976

IUPAC(E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one
SMILESCCC(/C=C/C(=O)N1CCCCC1)=C\c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H27NO3/c1-4-16(9-11-20(22)21-12-6-5-7-13-21)14-17-8-10-18(23-2)19(15-17)24-3/h8-11,14-15H,4-7,12-13H2,1-3H3/b11-9+,16-14+
InChIKeySCBKKVXFYYVBTF-RHYUXORRSA-N
MW329.44 g/mol
LogP4.07
Rot. Bonds6

About (E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one

(E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one (PubChem CID 11956976) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one.

Molecular Properties

Compound Name(E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one
PubChem CID11956976
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one
SMILESCCC(/C=C/C(=O)N1CCCCC1)=C\c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H27NO3/c1-4-16(9-11-20(22)21-12-6-5-7-13-21)14-17-8-10-18(23-2)19(15-17)24-3/h8-11,14-15H,4-7,12-13H2,1-3H3/b11-9+,16-14+
InChIKeySCBKKVXFYYVBTF-RHYUXORRSA-N
XLogP4.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one
CID 73153095
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3,4-dimethoxyphenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 84579001
methyl (E,5E)-5-[(3,4-dimethoxyphenyl)methylidene]hept-3-enoate
CID 10732248
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
4-[(2,2-dimethylchromen-6-yl)methylidene]-1-pyrrolidin-1-ylhex-2-en-1-one
CID 73153109
(2-oxo-2-piperidin-1-ylethyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4692193
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346238
(E)-4-diethoxyphosphoryl-1-piperidin-1-ylbut-2-en-1-one;(2E,4E)-5-(3,4-dimethoxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 158881726
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate
CID 78089913
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540

Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one?
The IUPAC name of (E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one (CID 11956976) is (E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one.
What is the SMILES notation for (E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one?
The canonical SMILES for (E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one is CCC(/C=C/C(=O)N1CCCCC1)=C\c1ccc(OC)c(OC)c1.
What is the InChIKey of (E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one?
The InChIKey is SCBKKVXFYYVBTF-RHYUXORRSA-N. The full InChI is InChI=1S/C20H27NO3/c1-4-16(9-11-20(22)21-12-6-5-7-13-21)14-17-8-10-18(23-2)19(15-17)24-3/h8-11,14-15H,4-7,12-13H2,1-3H3/b11-9+,16-14+.
What are the key properties of (E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one?
(E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one has a molecular weight of 329.44 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-[(3,4-dimethoxyphenyl)methylidene]-1-piperidin-1-ylhex-2-en-1-one is sourced from PubChem (CID 11956976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).