4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide

C16H21N5O6 — CID 4739754

IUPAC4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide
SMILESNNC(=O)CCC(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H21N5O6/c17-18-14(22)5-6-15(23)19-7-9-20(10-8-19)16(24)11-27-13-3-1-12(2-4-13)21(25)26/h1-4H,5-11,17H2,(H,18,22)
InChIKeyOTZFHHPLEIGPAR-UHFFFAOYSA-N
MW379.37 g/mol
LogP-0.59
Rot. Bonds7

About 4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide

4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide (PubChem CID 4739754) has the molecular formula C16H21N5O6 and a molecular weight of 379.37 g/mol. Its IUPAC name is 4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide.

Molecular Properties

Compound Name4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide
PubChem CID4739754
Molecular FormulaC16H21N5O6
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC Name4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide
SMILESNNC(=O)CCC(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H21N5O6/c17-18-14(22)5-6-15(23)19-7-9-20(10-8-19)16(24)11-27-13-3-1-12(2-4-13)21(25)26/h1-4H,5-11,17H2,(H,18,22)
InChIKeyOTZFHHPLEIGPAR-UHFFFAOYSA-N
XLogP-0.59
TPSA148.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid
CID 4739751
1-[4-[2-(2-hydroxyphenoxy)acetyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4739756
2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 3461803
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 39566306
2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 36561188
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 62371837
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 32521070
2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984340
2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 17013540
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 24537678
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 55563816
1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4753887

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide?
The IUPAC name of 4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide (CID 4739754) is 4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide.
What is the SMILES notation for 4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide?
The canonical SMILES for 4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide is NNC(=O)CCC(=O)N1CCN(C(=O)COc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide?
The InChIKey is OTZFHHPLEIGPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O6/c17-18-14(22)5-6-15(23)19-7-9-20(10-8-19)16(24)11-27-13-3-1-12(2-4-13)21(25)26/h1-4H,5-11,17H2,(H,18,22).
What are the key properties of 4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide?
4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide has a molecular weight of 379.37 g/mol, XLogP of -0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide is sourced from PubChem (CID 4739754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).