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'}

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Related Compounds

4-[2-(difluoromethoxy)-4-nitrophenyl]-1-(2-methylpropyl)piperazin-2-one
CID 133498676
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine
CID 83007937
4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde
CID 155146931
1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentan-2-ol
CID 83008622
4-methoxy-1-(5-methoxy-4-methyl-2-nitrophenyl)piperidine
CID 122141995
1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454460
1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 54378771
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene
CID 43311784
4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one
CID 133390737
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 103976874

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).