1-[4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone

C17H19N3O4 — CID 2842623

IUPAC1-[4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1
InChIInChI=1S/C17H19N3O4/c1-13(21)14-2-4-15(5-3-14)19-10-8-18(9-11-19)12-16-6-7-17(24-16)20(22)23/h2-7H,8-12H2,1H3
InChIKeyFZSRMKHMRAJRJO-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.71
Rot. Bonds5

About 1-[4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 2842623) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone
PubChem CID2842623
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name1-[4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1
InChIInChI=1S/C17H19N3O4/c1-13(21)14-2-4-15(5-3-14)19-10-8-18(9-11-19)12-16-6-7-17(24-16)20(22)23/h2-7H,8-12H2,1H3
InChIKeyFZSRMKHMRAJRJO-UHFFFAOYSA-N
XLogP2.71
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone 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-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone (CID 2842623) is 1-[4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is FZSRMKHMRAJRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-13(21)14-2-4-15(5-3-14)19-10-8-18(9-11-19)12-16-6-7-17(24-16)20(22)23/h2-7H,8-12H2,1H3.
What are the key properties of 1-[4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 329.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 2842623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).