2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone

C18H19N3O3 — CID 2890514

IUPAC2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIInChI=1S/C18H19N3O3/c22-18(15-4-2-1-3-5-15)14-19-10-12-20(13-11-19)16-6-8-17(9-7-16)21(23)24/h1-9H,10-14H2
InChIKeyXTTPNXZKPNBKAB-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.60
Rot. Bonds5

About 2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone

2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone (PubChem CID 2890514) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone
PubChem CID2890514
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIInChI=1S/C18H19N3O3/c22-18(15-4-2-1-3-5-15)14-19-10-12-20(13-11-19)16-6-8-17(9-7-16)21(23)24/h1-9H,10-14H2
InChIKeyXTTPNXZKPNBKAB-UHFFFAOYSA-N
XLogP2.60
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Propiophenone, 3-(4-phenyl-1-piperazinyl)-
CID 213313
Butropipazone
CID 16889
1,4-Bis(4-nitrobenzoyl)piperazine
CID 3092238
1-(4-Nitrophenyl)-4-[(4-nitrophenyl)acetyl]piperazine
CID 2837966
3-nitro-N-(2-piperidin-1-ylphenyl)benzamide
CID 960419
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-phenylethanone
CID 2837888
1-[4-(4-Benzylpiperazin-1-yl)phenyl]ethanone
CID 757808
[2-(Morpholin-4-yl)-5-nitrophenyl](phenyl)methanone
CID 2898037
[4-(4-Methylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 2905641
1-(4-Chlorophenyl)-3-(4-(4-nitrophenyl)-1-piperazinyl)-1-propanone
CID 3498566
3-(4-(Dimethylamino)phenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 5702885
(4-Benzylpiperazin-1-yl)(3-nitrophenyl)methanone
CID 703911

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone?
The IUPAC name of 2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone (CID 2890514) is 2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone is O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone?
The InChIKey is XTTPNXZKPNBKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-18(15-4-2-1-3-5-15)14-19-10-12-20(13-11-19)16-6-8-17(9-7-16)21(23)24/h1-9H,10-14H2.
What are the key properties of 2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone?
2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone has a molecular weight of 325.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)piperazin-1-yl]-1-phenylethanone is sourced from PubChem (CID 2890514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).