1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one

C19H21N3O3 — CID 5182451

IUPAC1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O3/c23-19(11-6-16-4-2-1-3-5-16)21-14-12-20(13-15-21)17-7-9-18(10-8-17)22(24)25/h1-5,7-10H,6,11-15H2
InChIKeyDEUMLKARTVCBEE-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.88
Rot. Bonds5

About 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one

1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 5182451) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID5182451
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O3/c23-19(11-6-16-4-2-1-3-5-16)21-14-12-20(13-15-21)17-7-9-18(10-8-17)22(24)25/h1-5,7-10H,6,11-15H2
InChIKeyDEUMLKARTVCBEE-UHFFFAOYSA-N
XLogP2.88
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.88
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
1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-phenylethanone
CID 2837888
1-(Cyclohexylmethyl)-4-(4-nitrophenyl)piperazine
CID 2845860
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one (CID 5182451) is 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is DEUMLKARTVCBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19(11-6-16-4-2-1-3-5-16)21-14-12-20(13-15-21)17-7-9-18(10-8-17)22(24)25/h1-5,7-10H,6,11-15H2.
What are the key properties of 1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 339.39 g/mol, XLogP of 2.88, 5 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]-3-phenylpropan-1-one is sourced from PubChem (CID 5182451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).