[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-nitrophenyl)acetate

C20H21N3O5 — CID 8765769

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21N3O5/c24-19(22-12-10-21(11-13-22)17-7-2-1-3-8-17)15-28-20(25)14-16-6-4-5-9-18(16)23(26)27/h1-9H,10-15H2
InChIKeyLCSAUVAKQLKUNY-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.03
Rot. Bonds6

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-nitrophenyl)acetate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-nitrophenyl)acetate (PubChem CID 8765769) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-nitrophenyl)acetate
PubChem CID8765769
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21N3O5/c24-19(22-12-10-21(11-13-22)17-7-2-1-3-8-17)15-28-20(25)14-16-6-4-5-9-18(16)23(26)27/h1-9H,10-15H2
InChIKeyLCSAUVAKQLKUNY-UHFFFAOYSA-N
XLogP2.03
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2435017
[2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 2621380
[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 24982449
2-(4-Phenylpiperazin-1-yl)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride
CID 45260510
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 2106735
[2-(Cyclopentylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 2344675
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-nitrobenzoate
CID 2714831
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(2-nitrophenyl)acetate
CID 4427404
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 6212037
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-nitrobenzoate
CID 7768645
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-nitrobenzoate
CID 9221393
[2-(N-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16280467

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-nitrophenyl)acetate (CID 8765769) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-nitrophenyl)acetate is O=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is LCSAUVAKQLKUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c24-19(22-12-10-21(11-13-22)17-7-2-1-3-8-17)15-28-20(25)14-16-6-4-5-9-18(16)23(26)27/h1-9H,10-15H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-nitrophenyl)acetate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 383.40 g/mol, XLogP of 2.03, 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] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 8765769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).