(E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione

C12H20N4O2 — CID 141152573

IUPAC(E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)N1CCNCC1)N1CCNCC1
InChIInChI=1S/C12H20N4O2/c17-11(15-7-3-13-4-8-15)1-2-12(18)16-9-5-14-6-10-16/h1-2,13-14H,3-10H2/b2-1+
InChIKeyHIHUMSQDPFSQDZ-OWOJBTEDSA-N
MW252.32 g/mol
LogP-1.59
Rot. Bonds2

About (E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione

(E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione (PubChem CID 141152573) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is (E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione
PubChem CID141152573
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name(E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione
SMILESO=C(/C=C/C(=O)N1CCNCC1)N1CCNCC1
InChIInChI=1S/C12H20N4O2/c17-11(15-7-3-13-4-8-15)1-2-12(18)16-9-5-14-6-10-16/h1-2,13-14H,3-10H2/b2-1+
InChIKeyHIHUMSQDPFSQDZ-OWOJBTEDSA-N
XLogP-1.59
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione with MolForge

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Related Compounds

(2E)-2-hydroxyimino-1-piperazin-1-ylethanone
CID 153463003
(2E,4E)-4-methyl-5-phenyl-1-piperazin-1-ylpenta-2,4-dien-1-one
CID 39256784
ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione
CID 177039562
(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 115342869
(E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione
CID 171527798
1-(1,4-diazepan-1-yl)-3-methylbut-2-en-1-one
CID 28881262
piperazine-1-carbothioic S-acid
CID 22219896
2-oxo-2-piperazin-1-ylacetic acid
CID 2050152
2-imidazolidin-1-yl-2-oxoacetaldehyde
CID 174498915
(E)-3-(2,4-dichlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39286283
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
1-piperazin-1-ylprop-2-en-1-one;toluene
CID 160562022

Frequently Asked Questions

What is the IUPAC name of (E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione?
The IUPAC name of (E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione (CID 141152573) is (E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione.
What is the SMILES notation for (E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione?
The canonical SMILES for (E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione is O=C(/C=C/C(=O)N1CCNCC1)N1CCNCC1.
What is the InChIKey of (E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione?
The InChIKey is HIHUMSQDPFSQDZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H20N4O2/c17-11(15-7-3-13-4-8-15)1-2-12(18)16-9-5-14-6-10-16/h1-2,13-14H,3-10H2/b2-1+.
What are the key properties of (E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione?
(E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione has a molecular weight of 252.32 g/mol, XLogP of -1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4-di(piperazin-1-yl)but-2-ene-1,4-dione is sourced from PubChem (CID 141152573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).