4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one

C16H23N3O5 — CID 133498667

IUPAC4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one
SMILESCOc1cc(N2CCN(CC(C)C)C(=O)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H23N3O5/c1-11(2)9-18-6-5-17(10-16(18)20)12-7-14(23-3)15(24-4)8-13(12)19(21)22/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyQBEKTUOLTYWHSX-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.92
Rot. Bonds6

About 4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one

4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one (PubChem CID 133498667) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one
PubChem CID133498667
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one
SMILESCOc1cc(N2CCN(CC(C)C)C(=O)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H23N3O5/c1-11(2)9-18-6-5-17(10-16(18)20)12-7-14(23-3)15(24-4)8-13(12)19(21)22/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyQBEKTUOLTYWHSX-UHFFFAOYSA-N
XLogP1.92
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one 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 4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one?
The IUPAC name of 4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one (CID 133498667) is 4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one is COc1cc(N2CCN(CC(C)C)C(=O)C2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one?
The InChIKey is QBEKTUOLTYWHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-11(2)9-18-6-5-17(10-16(18)20)12-7-14(23-3)15(24-4)8-13(12)19(21)22/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of 4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one?
4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one has a molecular weight of 337.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 133498667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).