1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone

C20H20ClN3O4 — CID 133324803

IUPAC1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClN3O4/c1-14(25)16-5-6-18(19(13-16)24(27)28)22-7-9-23(10-8-22)20(26)12-15-3-2-4-17(21)11-15/h2-6,11,13H,7-10,12H2,1H3
InChIKeyKBSXGSDMRFRWTB-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.34
Rot. Bonds5

About 1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone

1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone (PubChem CID 133324803) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone
PubChem CID133324803
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20ClN3O4/c1-14(25)16-5-6-18(19(13-16)24(27)28)22-7-9-23(10-8-22)20(26)12-15-3-2-4-17(21)11-15/h2-6,11,13H,7-10,12H2,1H3
InChIKeyKBSXGSDMRFRWTB-UHFFFAOYSA-N
XLogP3.34
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.34
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-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone
CID 52855654
2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
CID 2967642
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 39713471
2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 46469171
2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 4878382
1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone
CID 25336969
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113076805
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 27808939
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 18120082
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 26660176

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
The IUPAC name of 1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone (CID 133324803) is 1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone.
What is the SMILES notation for 1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
The canonical SMILES for 1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone is CC(=O)c1ccc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
The InChIKey is KBSXGSDMRFRWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-14(25)16-5-6-18(19(13-16)24(27)28)22-7-9-23(10-8-22)20(26)12-15-3-2-4-17(21)11-15/h2-6,11,13H,7-10,12H2,1H3.
What are the key properties of 1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone?
1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone has a molecular weight of 401.85 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone is sourced from PubChem (CID 133324803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).