1-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazine

C16H18N4O2 — CID 2845539

IUPAC1-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C16H18N4O2/c21-20(22)16-3-1-15(2-4-16)19-11-9-18(10-12-19)13-14-5-7-17-8-6-14/h1-8H,9-13H2
InChIKeyDIPRJQOYKSPXDD-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.31
Rot. Bonds4

About 1-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazine

1-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazine (PubChem CID 2845539) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazine
PubChem CID2845539
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name1-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C16H18N4O2/c21-20(22)16-3-1-15(2-4-16)19-11-9-18(10-12-19)13-14-5-7-17-8-6-14/h1-8H,9-13H2
InChIKeyDIPRJQOYKSPXDD-UHFFFAOYSA-N
XLogP2.31
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.31
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'}

Analyze 1-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)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-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazine?
The IUPAC name of 1-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazine (CID 2845539) is 1-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazine.
What is the SMILES notation for 1-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazine?
The canonical SMILES for 1-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazine?
The InChIKey is DIPRJQOYKSPXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-20(22)16-3-1-15(2-4-16)19-11-9-18(10-12-19)13-14-5-7-17-8-6-14/h1-8H,9-13H2.
What are the key properties of 1-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazine?
1-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazine has a molecular weight of 298.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-(pyridin-4-ylmethyl)piperazine is sourced from PubChem (CID 2845539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).