1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine

C20H23N3O2 — CID 782343

IUPAC1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine
SMILESCc1ccc(N2CCN(C/C=C/c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H23N3O2/c1-17-8-10-19(11-9-17)22-15-13-21(14-16-22)12-4-6-18-5-2-3-7-20(18)23(24)25/h2-11H,12-16H2,1H3/b6-4+
InChIKeyQCJVTSXOSRZKLA-GQCTYLIASA-N
MW337.42 g/mol
LogP3.74
Rot. Bonds5

About 1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine

1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine (PubChem CID 782343) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine
PubChem CID782343
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine
SMILESCc1ccc(N2CCN(C/C=C/c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H23N3O2/c1-17-8-10-19(11-9-17)22-15-13-21(14-16-22)12-4-6-18-5-2-3-7-20(18)23(24)25/h2-11H,12-16H2,1H3/b6-4+
InChIKeyQCJVTSXOSRZKLA-GQCTYLIASA-N
XLogP3.74
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine?
The IUPAC name of 1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine (CID 782343) is 1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine.
What is the SMILES notation for 1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine?
The canonical SMILES for 1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine is Cc1ccc(N2CCN(C/C=C/c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine?
The InChIKey is QCJVTSXOSRZKLA-GQCTYLIASA-N. The full InChI is InChI=1S/C20H23N3O2/c1-17-8-10-19(11-9-17)22-15-13-21(14-16-22)12-4-6-18-5-2-3-7-20(18)23(24)25/h2-11H,12-16H2,1H3/b6-4+.
What are the key properties of 1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine?
1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine has a molecular weight of 337.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine is sourced from PubChem (CID 782343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).