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

C15H18N2O3 — CID 171527798

IUPAC(E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione
SMILESCOc1ccccc1C(=O)/C=C/C(=O)N1CCNCC1
InChIInChI=1S/C15H18N2O3/c1-20-14-5-3-2-4-12(14)13(18)6-7-15(19)17-10-8-16-9-11-17/h2-7,16H,8-11H2,1H3/b7-6+
InChIKeyVFPRDWRLMIAYLW-VOTSOKGWSA-N
MW274.32 g/mol
LogP0.87
Rot. Bonds4

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

(E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione (PubChem CID 171527798) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione
PubChem CID171527798
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione
SMILESCOc1ccccc1C(=O)/C=C/C(=O)N1CCNCC1
InChIInChI=1S/C15H18N2O3/c1-20-14-5-3-2-4-12(14)13(18)6-7-15(19)17-10-8-16-9-11-17/h2-7,16H,8-11H2,1H3/b7-6+
InChIKeyVFPRDWRLMIAYLW-VOTSOKGWSA-N
XLogP0.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.87
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

ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione
CID 177039562
3-[2,3-dichloro-6-(2-methoxyphenyl)phenyl]-1-piperazin-1-ylprop-2-en-1-one
CID 54052284
(E)-4,4,4-trifluoro-1-(2-methoxyphenyl)but-2-en-1-one
CID 125476147
(2E,4E)-4-methyl-5-phenyl-1-piperazin-1-ylpenta-2,4-dien-1-one
CID 39256784
1-(2-methoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064831
(2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 50999804
2-(2-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24705201
tert-butyl 4-[(E)-4-(4-fluoro-2-methoxyphenyl)-4-oxobut-2-enoyl]piperazine-1-carboxylate
CID 171527631
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
N-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 82091281
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865
(E)-1-piperazin-1-yl-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 167899122

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione?
The IUPAC name of (E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione (CID 171527798) is (E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione?
The canonical SMILES for (E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione is COc1ccccc1C(=O)/C=C/C(=O)N1CCNCC1.
What is the InChIKey of (E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione?
The InChIKey is VFPRDWRLMIAYLW-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-20-14-5-3-2-4-12(14)13(18)6-7-15(19)17-10-8-16-9-11-17/h2-7,16H,8-11H2,1H3/b7-6+.
What are the key properties of (E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione?
(E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione has a molecular weight of 274.32 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione is sourced from PubChem (CID 171527798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).