2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide

C16H21N5O6 — CID 4740171

IUPAC2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide
SMILESCc1cc([N+](=O)[O-])ccc1OCCC(=O)N1CCN(C(=O)C(=O)NN)CC1
InChIInChI=1S/C16H21N5O6/c1-11-10-12(21(25)26)2-3-13(11)27-9-4-14(22)19-5-7-20(8-6-19)16(24)15(23)18-17/h2-3,10H,4-9,17H2,1H3,(H,18,23)
InChIKeyFVXBGCZJNCOPOO-UHFFFAOYSA-N
MW379.37 g/mol
LogP-0.67
Rot. Bonds5

About 2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide

2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide (PubChem CID 4740171) has the molecular formula C16H21N5O6 and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide.

Molecular Properties

Compound Name2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide
PubChem CID4740171
Molecular FormulaC16H21N5O6
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC Name2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide
SMILESCc1cc([N+](=O)[O-])ccc1OCCC(=O)N1CCN(C(=O)C(=O)NN)CC1
InChIInChI=1S/C16H21N5O6/c1-11-10-12(21(25)26)2-3-13(11)27-9-4-14(22)19-5-7-20(8-6-19)16(24)15(23)18-17/h2-3,10H,4-9,17H2,1H3,(H,18,23)
InChIKeyFVXBGCZJNCOPOO-UHFFFAOYSA-N
XLogP-0.67
TPSA148.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde
CID 4742159
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114
2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene
CID 103907603
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 134035369
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840
3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 8922275
N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine
CID 62348383

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide?
The IUPAC name of 2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide (CID 4740171) is 2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide.
What is the SMILES notation for 2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide?
The canonical SMILES for 2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide is Cc1cc([N+](=O)[O-])ccc1OCCC(=O)N1CCN(C(=O)C(=O)NN)CC1.
What is the InChIKey of 2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide?
The InChIKey is FVXBGCZJNCOPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O6/c1-11-10-12(21(25)26)2-3-13(11)27-9-4-14(22)19-5-7-20(8-6-19)16(24)15(23)18-17/h2-3,10H,4-9,17H2,1H3,(H,18,23).
What are the key properties of 2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide?
2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide has a molecular weight of 379.37 g/mol, XLogP of -0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-2-oxoacetohydrazide is sourced from PubChem (CID 4740171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).