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

C18H19N3O3 — CID 2837888

IUPAC1-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H19N3O3/c22-18(14-15-4-2-1-3-5-15)20-12-10-19(11-13-20)16-6-8-17(9-7-16)21(23)24/h1-9H,10-14H2
InChIKeySOKFHYPVABOYOP-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.49
Rot. Bonds4

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

1-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylethanone (PubChem CID 2837888) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylethanone
PubChem CID2837888
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name1-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H19N3O3/c22-18(14-15-4-2-1-3-5-15)20-12-10-19(11-13-20)16-6-8-17(9-7-16)21(23)24/h1-9H,10-14H2
InChIKeySOKFHYPVABOYOP-UHFFFAOYSA-N
XLogP2.49
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-Benzoyl-4-phenylpiperazine
CID 258240
1,4-Bis(4-nitrobenzoyl)piperazine
CID 3092238
N-Methyl-2-(2-nitro-phenyl)-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 10044490
N-Methyl-2-(3-nitro-phenyl)-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 10316899
1-(4-Nitrophenyl)-4-[(4-nitrophenyl)acetyl]piperazine
CID 2837966
1-[4-(4-Fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 710849
3-nitro-N-(2-piperidin-1-ylphenyl)benzamide
CID 960419
N-methyl-N-(2-{1-[(3-nitrophenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553632
1-[4-(2-Nitrophenyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 122183731
(4-Benzylpiperazin-1-yl)(3-nitrophenyl)methanone
CID 703911
3-Methyl-1-[4-(3-nitrobenzyl)piperazin-1-yl]butan-1-one
CID 773331
2-(4-Fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 797923

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylethanone (CID 2837888) is 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylethanone?
The InChIKey is SOKFHYPVABOYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-18(14-15-4-2-1-3-5-15)20-12-10-19(11-13-20)16-6-8-17(9-7-16)21(23)24/h1-9H,10-14H2.
What are the key properties of 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylethanone?
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylethanone has a molecular weight of 325.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 2837888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).