ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione

C17H24N2O3 — CID 177039562

IUPACethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione
SMILESCC.COc1ccc(C(=O)/C=C/C(=O)N2CCNCC2)cc1
InChIInChI=1S/C15H18N2O3.C2H6/c1-20-13-4-2-12(3-5-13)14(18)6-7-15(19)17-10-8-16-9-11-17;1-2/h2-7,16H,8-11H2,1H3;1-2H3/b7-6+;
InChIKeyWADJAWJXZQYBBR-UHDJGPCESA-N
MW304.39 g/mol
LogP1.89
Rot. Bonds4

About ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione

ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione (PubChem CID 177039562) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione.

Molecular Properties

Compound Nameethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione
PubChem CID177039562
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nameethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione
SMILESCC.COc1ccc(C(=O)/C=C/C(=O)N2CCNCC2)cc1
InChIInChI=1S/C15H18N2O3.C2H6/c1-20-13-4-2-12(3-5-13)14(18)6-7-15(19)17-10-8-16-9-11-17;1-2/h2-7,16H,8-11H2,1H3;1-2H3/b7-6+;
InChIKeyWADJAWJXZQYBBR-UHDJGPCESA-N
XLogP1.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethoxybenzene;1-piperazin-1-ylprop-2-en-1-one
CID 174975795
(E)-1-(4-methoxyphenyl)-4-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]but-2-ene-1,4-dione;hydrochloride
CID 167764036
(E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione
CID 171527798
(E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione
CID 167807871
(E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione
CID 141152573
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
N-[2-(4-methoxyphenyl)-2-piperazin-1-ylethenyl]acetamide
CID 3774416
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
1-(4-methoxyphenyl)piperazine;1-piperazin-1-ylethanone
CID 173297247
1-(4-methoxyphenyl)-3-(methylamino)prop-2-en-1-one
CID 135086544
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione?
The IUPAC name of ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione (CID 177039562) is ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione.
What is the SMILES notation for ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione?
The canonical SMILES for ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione is CC.COc1ccc(C(=O)/C=C/C(=O)N2CCNCC2)cc1.
What is the InChIKey of ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione?
The InChIKey is WADJAWJXZQYBBR-UHDJGPCESA-N. The full InChI is InChI=1S/C15H18N2O3.C2H6/c1-20-13-4-2-12(3-5-13)14(18)6-7-15(19)17-10-8-16-9-11-17;1-2/h2-7,16H,8-11H2,1H3;1-2H3/b7-6+;.
What are the key properties of ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione?
ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione has a molecular weight of 304.39 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione is sourced from PubChem (CID 177039562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).