[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C21H21N3O5 — CID 6212037

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21N3O5/c25-20(23-14-12-22(13-15-23)18-7-2-1-3-8-18)16-29-21(26)11-10-17-6-4-5-9-19(17)24(27)28/h1-11H,12-16H2/b11-10+
InChIKeyNBICGVLJDFSKIP-ZHACJKMWSA-N
MW395.42 g/mol
LogP2.50
Rot. Bonds6

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 6212037) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID6212037
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H21N3O5/c25-20(23-14-12-22(13-15-23)18-7-2-1-3-8-18)16-29-21(26)11-10-17-6-4-5-9-19(17)24(27)28/h1-11H,12-16H2/b11-10+
InChIKeyNBICGVLJDFSKIP-ZHACJKMWSA-N
XLogP2.50
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 6212037) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is O=C(/C=C/c1ccccc1[N+](=O)[O-])OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is NBICGVLJDFSKIP-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H21N3O5/c25-20(23-14-12-22(13-15-23)18-7-2-1-3-8-18)16-29-21(26)11-10-17-6-4-5-9-19(17)24(27)28/h1-11H,12-16H2/b11-10+.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 395.42 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6212037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).