2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone

C18H21N4O5+ — CID 9338003

IUPAC2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O5/c1-26-14-5-6-16(15(12-14)22(24)25)27-13-18(23)21-10-8-20(9-11-21)17-4-2-3-7-19-17/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyOBJKHKVPYBHMGQ-UHFFFAOYSA-O
MW373.39 g/mol
LogP1.15
Rot. Bonds6

About 2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone

2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone (PubChem CID 9338003) has the molecular formula C18H21N4O5+ and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
PubChem CID9338003
Molecular FormulaC18H21N4O5+
Molecular Weight373.39 g/mol
Exact Mass373.15
IUPAC Name2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O5/c1-26-14-5-6-16(15(12-14)22(24)25)27-13-18(23)21-10-8-20(9-11-21)17-4-2-3-7-19-17/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyOBJKHKVPYBHMGQ-UHFFFAOYSA-O
XLogP1.15
TPSA99.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.15
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'}

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Related Compounds

1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 7477295
2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 7303245
3-[2-(4-methoxy-2-nitrophenoxy)acetyl]-1,3-oxazolidin-2-one
CID 8880784
2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24680632
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 2420338
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate
CID 7954100
2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
CID 3369566
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 26556011
1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(2-nitrophenoxy)ethanone
CID 108729565
(4-ethoxyphenyl) 2-(4-methoxy-2-nitrophenoxy)acetate
CID 8886693
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825521

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone (CID 9338003) is 2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone is COc1ccc(OCC(=O)N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
The InChIKey is OBJKHKVPYBHMGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4O5/c1-26-14-5-6-16(15(12-14)22(24)25)27-13-18(23)21-10-8-20(9-11-21)17-4-2-3-7-19-17/h2-7,12H,8-11,13H2,1H3/p+1.
What are the key properties of 2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone has a molecular weight of 373.39 g/mol, XLogP of 1.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 9338003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).