(2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C17H19N3O4 — CID 2916309

IUPAC(2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)o1
InChIInChI=1S/C17H19N3O4/c1-12-11-16(13(2)24-12)17(21)19-9-7-18(8-10-19)14-3-5-15(6-4-14)20(22)23/h3-6,11H,7-10H2,1-2H3
InChIKeyDLYJZVVTOXRCGX-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.77
Rot. Bonds3

About (2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone

(2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2916309) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2916309
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)o1
InChIInChI=1S/C17H19N3O4/c1-12-11-16(13(2)24-12)17(21)19-9-7-18(8-10-19)14-3-5-15(6-4-14)20(22)23/h3-6,11H,7-10H2,1-2H3
InChIKeyDLYJZVVTOXRCGX-UHFFFAOYSA-N
XLogP2.77
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.77
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 (2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone 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 (2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 2916309) is (2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(C)o1.
What is the InChIKey of (2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is DLYJZVVTOXRCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-12-11-16(13(2)24-12)17(21)19-9-7-18(8-10-19)14-3-5-15(6-4-14)20(22)23/h3-6,11H,7-10H2,1-2H3.
What are the key properties of (2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
(2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 329.36 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2916309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).