(E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid

C15H18N2O3 — CID 741302

IUPAC(E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H18N2O3/c18-14(6-7-15(19)20)17-10-8-16(9-11-17)12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,19,20)/b7-6+
InChIKeyKWZMBXGHLUWDGJ-VOTSOKGWSA-N
MW274.32 g/mol
LogP0.97
Rot. Bonds4

About (E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid

(E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 741302) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid
PubChem CID741302
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H18N2O3/c18-14(6-7-15(19)20)17-10-8-16(9-11-17)12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,19,20)/b7-6+
InChIKeyKWZMBXGHLUWDGJ-VOTSOKGWSA-N
XLogP0.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.97
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid (CID 741302) is (E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is KWZMBXGHLUWDGJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14(6-7-15(19)20)17-10-8-16(9-11-17)12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,19,20)/b7-6+.
What are the key properties of (E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid?
(E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-benzylpiperazin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 741302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).