1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone

C14H19N3O4 — CID 68590703

IUPAC1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOc1c([N+](=O)[O-])ccc(N2CCN(C(C)=O)CC2)c1C
InChIInChI=1S/C14H19N3O4/c1-10-12(4-5-13(17(19)20)14(10)21-3)16-8-6-15(7-9-16)11(2)18/h4-5H,6-9H2,1-3H3
InChIKeyXBVBAGRJMVCNGD-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.58
Rot. Bonds3

About 1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone

1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 68590703) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID68590703
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCOc1c([N+](=O)[O-])ccc(N2CCN(C(C)=O)CC2)c1C
InChIInChI=1S/C14H19N3O4/c1-10-12(4-5-13(17(19)20)14(10)21-3)16-8-6-15(7-9-16)11(2)18/h4-5H,6-9H2,1-3H3
InChIKeyXBVBAGRJMVCNGD-UHFFFAOYSA-N
XLogP1.58
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-chloro-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 68594090
1-[4-(2-methyl-3-nitrophenyl)piperazin-1-yl]ethanone
CID 68592977
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
6-(4-acetylpiperazin-1-yl)-2-fluoro-3-nitrobenzonitrile
CID 68592413
1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine
CID 155572522
1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 98021669
1-[4-(4-benzylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 167440244
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
CID 17110314
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone (CID 68590703) is 1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone is COc1c([N+](=O)[O-])ccc(N2CCN(C(C)=O)CC2)c1C.
What is the InChIKey of 1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is XBVBAGRJMVCNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10-12(4-5-13(17(19)20)14(10)21-3)16-8-6-15(7-9-16)11(2)18/h4-5H,6-9H2,1-3H3.
What are the key properties of 1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone?
1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 293.32 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 68590703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).