(4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one

C18H28N2O2 — CID 172566055

IUPAC(4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one
SMILESC=C/C(=C\C(=C/C)C(=O)CC)N1CCN(C(=O)CCC)CC1
InChIInChI=1S/C18H28N2O2/c1-5-9-18(22)20-12-10-19(11-13-20)16(7-3)14-15(6-2)17(21)8-4/h6-7,14H,3,5,8-13H2,1-2,4H3/b15-6+,16-14+
InChIKeyADGSIEIBPNNPFC-DEFAVMNDSA-N
MW304.43 g/mol
LogP2.93
Rot. Bonds7

About (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one

(4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one (PubChem CID 172566055) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one.

Molecular Properties

Compound Name(4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one
PubChem CID172566055
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name(4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one
SMILESC=C/C(=C\C(=C/C)C(=O)CC)N1CCN(C(=O)CCC)CC1
InChIInChI=1S/C18H28N2O2/c1-5-9-18(22)20-12-10-19(11-13-20)16(7-3)14-15(6-2)17(21)8-4/h6-7,14H,3,5,8-13H2,1-2,4H3/b15-6+,16-14+
InChIKeyADGSIEIBPNNPFC-DEFAVMNDSA-N
XLogP2.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.93
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

1-[5-Fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3-methylpyridin-2-one
CID 123462281
1-[5-Fluoro-4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-1,3-dien-1-yl]-3,5-dimethyl-2,3-dihydropyridin-6-one
CID 123827004
3,5-Bis(3-dimethylaminoprop-2-enylidene)-1-acetylpiperidin-4-one
CID 129880221
(3Z)-1-ethyl-3-[(2E,4E)-5-fluoro-4-(1-fluoroethenyl)hepta-2,4,6-trienylidene]-6-methylidenepiperidine-2,4-dione
CID 144530735
(2Z,4Z)-1-[4-(2-fluorobutanoyl)piperazin-1-yl]-4-methyl-2-(methylideneamino)hexa-2,4-dien-1-one
CID 171811098
N,N,2-triethyl-6-methyl-4-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 126464512
(E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione
CID 58348981
3-[(E)-3-cyclopenta-1,3-dien-1-ylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one
CID 59268173
3-Acetyl-1-[2-(dimethylamino)ethyl]-6-methylpyridin-2-one
CID 82064800
(E)-1-[4-[(4Z,7Z,10Z,13Z,16Z,18Z)-docosa-4,7,10,13,16,18-hexaenoyl]piperazin-1-yl]pent-2-ene-1,4-dione
CID 89432240
(E)-1-[4-[(1E)-3-methyl-1-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-enyl]piperazin-1-yl]pent-2-en-1-one
CID 89730091
3-[(E)-3-cyclopenta-1,3-dien-1-ylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane
CID 91492618

Frequently Asked Questions

What is the IUPAC name of (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one?
The IUPAC name of (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one (CID 172566055) is (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one.
What is the SMILES notation for (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one?
The canonical SMILES for (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one is C=C/C(=C\C(=C/C)C(=O)CC)N1CCN(C(=O)CCC)CC1.
What is the InChIKey of (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one?
The InChIKey is ADGSIEIBPNNPFC-DEFAVMNDSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-5-9-18(22)20-12-10-19(11-13-20)16(7-3)14-15(6-2)17(21)8-4/h6-7,14H,3,5,8-13H2,1-2,4H3/b15-6+,16-14+.
What are the key properties of (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one?
(4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one has a molecular weight of 304.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-6-(4-butanoylpiperazin-1-yl)-4-ethylideneocta-5,7-dien-3-one is sourced from PubChem (CID 172566055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).