[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate

C24H27N3O4 — CID 55474819

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H27N3O4/c1-19(28)25-22(16-20-8-4-2-5-9-20)24(30)31-18-23(29)27-14-12-26(13-15-27)17-21-10-6-3-7-11-21/h2-11,16H,12-15,17-18H2,1H3,(H,25,28)/b22-16+
InChIKeyONLTUIQYJLQIRV-CJLVFECKSA-N
MW421.50 g/mol
LogP2.05
Rot. Bonds7

About [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 55474819) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
PubChem CID55474819
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H27N3O4/c1-19(28)25-22(16-20-8-4-2-5-9-20)24(30)31-18-23(29)27-14-12-26(13-15-27)17-21-10-6-3-7-11-21/h2-11,16H,12-15,17-18H2,1H3,(H,25,28)/b22-16+
InChIKeyONLTUIQYJLQIRV-CJLVFECKSA-N
XLogP2.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate (CID 55474819) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is ONLTUIQYJLQIRV-CJLVFECKSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-19(28)25-22(16-20-8-4-2-5-9-20)24(30)31-18-23(29)27-14-12-26(13-15-27)17-21-10-6-3-7-11-21/h2-11,16H,12-15,17-18H2,1H3,(H,25,28)/b22-16+.
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 421.50 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 55474819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).