4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate

C18H22N2O5 — CID 46179255

IUPAC4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H22N2O5/c1-24-17(22)7-8-18(23)25-14-16(21)20-11-9-19(10-12-20)13-15-5-3-2-4-6-15/h2-8H,9-14H2,1H3/b8-7+
InChIKeyKZCQLFYHSPNDFM-BQYQJAHWSA-N
MW346.38 g/mol
LogP0.60
Rot. Bonds6

About 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 46179255) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID46179255
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H22N2O5/c1-24-17(22)7-8-18(23)25-14-16(21)20-11-9-19(10-12-20)13-15-5-3-2-4-6-15/h2-8H,9-14H2,1H3/b8-7+
InChIKeyKZCQLFYHSPNDFM-BQYQJAHWSA-N
XLogP0.60
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate (CID 46179255) is 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is KZCQLFYHSPNDFM-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-24-17(22)7-8-18(23)25-14-16(21)20-11-9-19(10-12-20)13-15-5-3-2-4-6-15/h2-8H,9-14H2,1H3/b8-7+.
What are the key properties of 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 346.38 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 46179255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).