1-[4-[6-(2-methoxyethoxy)-5-nitro-2-pyridinyl]piperazin-1-yl]ethanone

C14H20N4O5 — CID 118252840

IUPAC1-[4-[6-(2-methoxyethoxy)-5-nitro-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCOCCOc1nc(N2CCN(C(C)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O5/c1-11(19)16-5-7-17(8-6-16)13-4-3-12(18(20)21)14(15-13)23-10-9-22-2/h3-4H,5-10H2,1-2H3
InChIKeyCLLKGHOGIRZPLV-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.68
Rot. Bonds6

About 1-[4-[6-(2-methoxyethoxy)-5-nitro-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[6-(2-methoxyethoxy)-5-nitro-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 118252840) has the molecular formula C14H20N4O5 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-[4-[6-(2-methoxyethoxy)-5-nitro-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(2-methoxyethoxy)-5-nitro-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID118252840
Molecular FormulaC14H20N4O5
Molecular Weight324.34 g/mol
Exact Mass324.14
IUPAC Name1-[4-[6-(2-methoxyethoxy)-5-nitro-2-pyridinyl]piperazin-1-yl]ethanone
SMILESCOCCOc1nc(N2CCN(C(C)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N4O5/c1-11(19)16-5-7-17(8-6-16)13-4-3-12(18(20)21)14(15-13)23-10-9-22-2/h3-4H,5-10H2,1-2H3
InChIKeyCLLKGHOGIRZPLV-UHFFFAOYSA-N
XLogP0.68
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[4-(3-Amino-6-methoxypyridin-2-yl)piperazin-1-yl]ethan-1-one
CID 47003077
N-[2-Methoxy-6-(4-methylpiperazin-1-yl)pyridin-3-yl]prop-2-enamide
CID 137931039
2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
CID 118861409
N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)pyridin-3-yl]acetamide
CID 129239766
[6-(4-Methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate
CID 68696436
1-[4-[5-Amino-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]piperazin-1-yl]ethanone
CID 118253022
[6-[2-(Dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid
CID 129239793
6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine
CID 130205878
N'-[3-bromo-6-(2,2-difluoroethoxy)-5-nitropyridin-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 130205975
N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitropyridin-3-yl]prop-2-enamide
CID 130206028
N'-[6-(2,2-difluoroethoxy)-5-nitropyridin-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 130206217
N,N-dimethyl-2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]acetamide
CID 141419191

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-methoxyethoxy)-5-nitro-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-(2-methoxyethoxy)-5-nitro-2-pyridinyl]piperazin-1-yl]ethanone (CID 118252840) is 1-[4-[6-(2-methoxyethoxy)-5-nitro-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-(2-methoxyethoxy)-5-nitro-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-(2-methoxyethoxy)-5-nitro-2-pyridinyl]piperazin-1-yl]ethanone is COCCOc1nc(N2CCN(C(C)=O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[6-(2-methoxyethoxy)-5-nitro-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is CLLKGHOGIRZPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O5/c1-11(19)16-5-7-17(8-6-16)13-4-3-12(18(20)21)14(15-13)23-10-9-22-2/h3-4H,5-10H2,1-2H3.
What are the key properties of 1-[4-[6-(2-methoxyethoxy)-5-nitro-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[6-(2-methoxyethoxy)-5-nitro-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 324.34 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-methoxyethoxy)-5-nitro-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118252840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).