1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone

C15H19N3O5 — CID 39752642

IUPAC1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
SMILESCCOc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-3-23-14-5-4-12(10-13(14)18(21)22)15(20)17-8-6-16(7-9-17)11(2)19/h4-5,10H,3,6-9H2,1-2H3
InChIKeyJJSVUPAPNMHIFM-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.30
Rot. Bonds4

About 1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone

1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone (PubChem CID 39752642) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
PubChem CID39752642
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
SMILESCCOc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-3-23-14-5-4-12(10-13(14)18(21)22)15(20)17-8-6-16(7-9-17)11(2)19/h4-5,10H,3,6-9H2,1-2H3
InChIKeyJJSVUPAPNMHIFM-UHFFFAOYSA-N
XLogP1.30
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.30
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

(4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226700
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7922217
1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110762207
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone;hydrochloride
CID 120804184
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 3492733
4-ethoxy-N-[3-(4-ethoxy-3-nitrobenzoyl)-1,3-thiazolidin-2-ylidene]-3-nitrobenzamide
CID 3904068
(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471629
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
4-(4-ethoxy-3-nitrobenzoyl)morpholine-3-carboxylic acid
CID 119216524
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
N-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]acetamide
CID 49348710
[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone (CID 39752642) is 1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone is CCOc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is JJSVUPAPNMHIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-3-23-14-5-4-12(10-13(14)18(21)22)15(20)17-8-6-16(7-9-17)11(2)19/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone?
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 321.33 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 39752642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).