2-ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C14H19N3O4 — CID 2947673

IUPAC2-ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCCOCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O4/c1-2-21-11-14(18)16-9-7-15(8-10-16)12-3-5-13(6-4-12)17(19)20/h3-6H,2,7-11H2,1H3
InChIKeyFQMJTCFQVZMJHE-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.28
Rot. Bonds5

About 2-ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

2-ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 2947673) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID2947673
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCCOCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O4/c1-2-21-11-14(18)16-9-7-15(8-10-16)12-3-5-13(6-4-12)17(19)20/h3-6H,2,7-11H2,1H3
InChIKeyFQMJTCFQVZMJHE-UHFFFAOYSA-N
XLogP1.28
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 2947673) is 2-ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is CCOCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is FQMJTCFQVZMJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-2-21-11-14(18)16-9-7-15(8-10-16)12-3-5-13(6-4-12)17(19)20/h3-6H,2,7-11H2,1H3.
What are the key properties of 2-ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 293.32 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2947673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).