[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

C23H25N3O4 — CID 7553457

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25N3O4/c1-18(27)24-21(16-19-8-4-2-5-9-19)23(29)30-17-22(28)26-14-12-25(13-15-26)20-10-6-3-7-11-20/h2-11,16H,12-15,17H2,1H3,(H,24,27)/b21-16-
InChIKeyOAHTVJUWIKKZRB-PGMHBOJBSA-N
MW407.47 g/mol
LogP2.06
Rot. Bonds6

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 7553457) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID7553457
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25N3O4/c1-18(27)24-21(16-19-8-4-2-5-9-19)23(29)30-17-22(28)26-14-12-25(13-15-26)20-10-6-3-7-11-20/h2-11,16H,12-15,17H2,1H3,(H,24,27)/b21-16-
InChIKeyOAHTVJUWIKKZRB-PGMHBOJBSA-N
XLogP2.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.06
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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Related Compounds

[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 2610042
N-[(E)-3-[4-[(E)-2-acetamido-3-phenylprop-2-enoyl]piperazin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide
CID 5442372
propyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 12635852
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7784609
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 6519946
[(E)-3-phenylprop-2-enyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 98572547
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-methylpyrrole-2-carboxylate
CID 2526458
N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]acetamide
CID 17271674
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 51109403
[2-(4-methoxyanilino)-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284834
[2-oxo-2-(2-phenoxyethylamino)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 8522752
[2-oxo-2-(4-propylphenyl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229310

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 7553457) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is OAHTVJUWIKKZRB-PGMHBOJBSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-18(27)24-21(16-19-8-4-2-5-9-19)23(29)30-17-22(28)26-14-12-25(13-15-26)20-10-6-3-7-11-20/h2-11,16H,12-15,17H2,1H3,(H,24,27)/b21-16-.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 407.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 7553457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).