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

C22H25N3O5 — CID 4742114

IUPAC3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde
SMILESCc1ccc(OCCC(=O)N2CCN(c3ccc(C=O)cc3C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O5/c1-16-3-6-21(20(13-16)25(28)29)30-12-7-22(27)24-10-8-23(9-11-24)19-5-4-18(15-26)14-17(19)2/h3-6,13-15H,7-12H2,1-2H3
InChIKeyLGBBAIRDXCRZJF-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.14
Rot. Bonds7

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

3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde (PubChem CID 4742114) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde
PubChem CID4742114
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde
SMILESCc1ccc(OCCC(=O)N2CCN(c3ccc(C=O)cc3C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O5/c1-16-3-6-21(20(13-16)25(28)29)30-12-7-22(27)24-10-8-23(9-11-24)19-5-4-18(15-26)14-17(19)2/h3-6,13-15H,7-12H2,1-2H3
InChIKeyLGBBAIRDXCRZJF-UHFFFAOYSA-N
XLogP3.14
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 4742141
3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde
CID 4742110
4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742331
4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 4742142
2-methyl-4-[4-[3-(2-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde
CID 4742159
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
3-(2,5-dimethylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 27665246
2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24680632
4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 27825501
3-nitro-4-propoxybenzaldehyde
CID 28690176
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde?
The IUPAC name of 3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde (CID 4742114) is 3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde?
The canonical SMILES for 3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde is Cc1ccc(OCCC(=O)N2CCN(c3ccc(C=O)cc3C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde?
The InChIKey is LGBBAIRDXCRZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-16-3-6-21(20(13-16)25(28)29)30-12-7-22(27)24-10-8-23(9-11-24)19-5-4-18(15-26)14-17(19)2/h3-6,13-15H,7-12H2,1-2H3.
What are the key properties of 3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde?
3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde has a molecular weight of 411.46 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 4742114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).