4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde

C21H25N3O3 — CID 4742344

IUPAC4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde
SMILESCc1ccc(C(C)N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)cc1C
InChIInChI=1S/C21H25N3O3/c1-15-4-6-19(12-16(15)2)17(3)22-8-10-23(11-9-22)20-7-5-18(14-25)13-21(20)24(26)27/h4-7,12-14,17H,8-11H2,1-3H3
InChIKeyZLTPEZIUGRKMBN-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.91
Rot. Bonds5

About 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde

4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde (PubChem CID 4742344) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde
PubChem CID4742344
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde
SMILESCc1ccc(C(C)N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)cc1C
InChIInChI=1S/C21H25N3O3/c1-15-4-6-19(12-16(15)2)17(3)22-8-10-23(11-9-22)20-7-5-18(14-25)13-21(20)24(26)27/h4-7,12-14,17H,8-11H2,1-3H3
InChIKeyZLTPEZIUGRKMBN-UHFFFAOYSA-N
XLogP3.91
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742349
4-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzaldehyde
CID 9111628
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 9111963
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 27306791
4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 2052304
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726
3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
CID 63608498
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
CID 112626090
3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde
CID 9311020
3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde
CID 9113675

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde?
The IUPAC name of 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde (CID 4742344) is 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde is Cc1ccc(C(C)N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)cc1C.
What is the InChIKey of 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde?
The InChIKey is ZLTPEZIUGRKMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-4-6-19(12-16(15)2)17(3)22-8-10-23(11-9-22)20-7-5-18(14-25)13-21(20)24(26)27/h4-7,12-14,17H,8-11H2,1-3H3.
What are the key properties of 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde?
4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde has a molecular weight of 367.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-3-nitrobenzaldehyde is sourced from PubChem (CID 4742344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).