1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone

C21H23N3O3 — CID 1376392

IUPAC1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(CC=Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H23N3O3/c1-17(25)18-8-10-20(11-9-18)23-15-13-22(14-16-23)12-4-6-19-5-2-3-7-21(19)24(26)27/h2-11H,12-16H2,1H3
InChIKeyPJRQNLBTCAGURK-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.63
Rot. Bonds6

About 1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 1376392) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone
PubChem CID1376392
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(CC=Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C21H23N3O3/c1-17(25)18-8-10-20(11-9-18)23-15-13-22(14-16-23)12-4-6-19-5-2-3-7-21(19)24(26)27/h2-11H,12-16H2,1H3
InChIKeyPJRQNLBTCAGURK-UHFFFAOYSA-N
XLogP3.63
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.63
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone (CID 1376392) is 1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(CC=Cc3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is PJRQNLBTCAGURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-17(25)18-8-10-20(11-9-18)23-15-13-22(14-16-23)12-4-6-19-5-2-3-7-21(19)24(26)27/h2-11H,12-16H2,1H3.
What are the key properties of 1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 365.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 1376392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).