4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid

C15H18N2O3 — CID 57367851

IUPAC4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESCc1cccc(N2CCN(C(=O)C=CC(=O)O)CC2)c1
InChIInChI=1S/C15H18N2O3/c1-12-3-2-4-13(11-12)16-7-9-17(10-8-16)14(18)5-6-15(19)20/h2-6,11H,7-10H2,1H3,(H,19,20)
InChIKeyNGDCVDBVBZSNDD-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.28
Rot. Bonds3

About 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid

4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 57367851) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID57367851
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESCc1cccc(N2CCN(C(=O)C=CC(=O)O)CC2)c1
InChIInChI=1S/C15H18N2O3/c1-12-3-2-4-13(11-12)16-7-9-17(10-8-16)14(18)5-6-15(19)20/h2-6,11H,7-10H2,1H3,(H,19,20)
InChIKeyNGDCVDBVBZSNDD-UHFFFAOYSA-N
XLogP1.28
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 27041312
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
4-[4-(3-methylphenyl)piperazine-1-carbonyl]piperazine-1-carbaldehyde
CID 108988584
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
4-(3-methylphenyl)piperazine-1-carbohydrazide
CID 43163880
2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958401
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
(E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 6296932
(Z)-4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 2111510
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 24697448
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid (CID 57367851) is 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid is Cc1cccc(N2CCN(C(=O)C=CC(=O)O)CC2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is NGDCVDBVBZSNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-12-3-2-4-13(11-12)16-7-9-17(10-8-16)14(18)5-6-15(19)20/h2-6,11H,7-10H2,1H3,(H,19,20).
What are the key properties of 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 57367851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).