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

C21H22N4O7 — CID 4742331

IUPAC4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde
SMILESCc1cc(OCCC(=O)N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O7/c1-15-12-17(3-5-18(15)24(28)29)32-11-6-21(27)23-9-7-22(8-10-23)19-4-2-16(14-26)13-20(19)25(30)31/h2-5,12-14H,6-11H2,1H3
InChIKeyICEFHDNYQMNTTK-UHFFFAOYSA-N
MW442.43 g/mol
LogP2.74
Rot. Bonds8

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

4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde (PubChem CID 4742331) has the molecular formula C21H22N4O7 and a molecular weight of 442.43 g/mol. Its IUPAC name is 4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde
PubChem CID4742331
Molecular FormulaC21H22N4O7
Molecular Weight442.43 g/mol
Exact Mass442.15
IUPAC Name4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde
SMILESCc1cc(OCCC(=O)N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O7/c1-15-12-17(3-5-18(15)24(28)29)32-11-6-21(27)23-9-7-22(8-10-23)19-4-2-16(14-26)13-20(19)25(30)31/h2-5,12-14H,6-11H2,1H3
InChIKeyICEFHDNYQMNTTK-UHFFFAOYSA-N
XLogP2.74
TPSA136.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde
CID 4742114
3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde
CID 4742110
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 27825501
2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825521
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 4742141
4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 27306791
4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 4742142
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 9111963
4-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
CID 9111516
3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 8922275

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde?
The IUPAC name of 4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde (CID 4742331) is 4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde is Cc1cc(OCCC(=O)N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde?
The InChIKey is ICEFHDNYQMNTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O7/c1-15-12-17(3-5-18(15)24(28)29)32-11-6-21(27)23-9-7-22(8-10-23)19-4-2-16(14-26)13-20(19)25(30)31/h2-5,12-14H,6-11H2,1H3.
What are the key properties of 4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde?
4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde has a molecular weight of 442.43 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde is sourced from PubChem (CID 4742331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).