1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one

C23H26N4O4 — CID 46563053

IUPAC1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCCc1ccc(N2CC(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2=O)cc1
InChIInChI=1S/C23H26N4O4/c1-2-17-7-9-19(10-8-17)26-16-18(15-22(26)28)23(29)25-13-11-24(12-14-25)20-5-3-4-6-21(20)27(30)31/h3-10,18H,2,11-16H2,1H3
InChIKeyJITUEIMQAOCJDX-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.86
Rot. Bonds5

About 1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one

1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 46563053) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID46563053
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCCc1ccc(N2CC(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2=O)cc1
InChIInChI=1S/C23H26N4O4/c1-2-17-7-9-19(10-8-17)26-16-18(15-22(26)28)23(29)25-13-11-24(12-14-25)20-5-3-4-6-21(20)27(30)31/h3-10,18H,2,11-16H2,1H3
InChIKeyJITUEIMQAOCJDX-UHFFFAOYSA-N
XLogP2.86
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2,3-dihydro-1H-inden-5-yl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46597619
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 9388978
1-(4-ethylphenyl)-4-[4-(3-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 43034872
(4R)-1-(4-ethylphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 9389112
(4R)-1-(4-ethylphenyl)-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9390081
(4R)-1-(2-ethylphenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9081525
1-[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 45340293
(4S)-1-(2-ethylphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9152431
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride
CID 119518509
(3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6922046
8-[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 55472622
1-(4-ethylphenyl)-4-[4-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-2-one;hydrochloride
CID 119544467

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 46563053) is 1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one is CCc1ccc(N2CC(C(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2=O)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is JITUEIMQAOCJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-2-17-7-9-19(10-8-17)26-16-18(15-22(26)28)23(29)25-13-11-24(12-14-25)20-5-3-4-6-21(20)27(30)31/h3-10,18H,2,11-16H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 422.49 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 46563053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).