4-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde

C21H26N2O2 — CID 2771265

IUPAC4-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde
SMILESCOc1ccc(C(C)N2CCN(c3ccc(C=O)c(C)c3)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-16-14-20(7-4-19(16)15-24)23-12-10-22(11-13-23)17(2)18-5-8-21(25-3)9-6-18/h4-9,14-15,17H,10-13H2,1-3H3
InChIKeyUZPNUVUKUUWKQH-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.70
Rot. Bonds5

About 4-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde

4-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde (PubChem CID 2771265) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde
PubChem CID2771265
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name4-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde
SMILESCOc1ccc(C(C)N2CCN(c3ccc(C=O)c(C)c3)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-16-14-20(7-4-19(16)15-24)23-12-10-22(11-13-23)17(2)18-5-8-21(25-3)9-6-18/h4-9,14-15,17H,10-13H2,1-3H3
InChIKeyUZPNUVUKUUWKQH-UHFFFAOYSA-N
XLogP3.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde
CID 2771261
4-[4-[(1R)-1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 2052304
1-(4-bromo-3-methoxyphenyl)-4-[1-(4-methoxyphenyl)ethyl]piperazine
CID 10179408
2-methyl-4-(4-propylpiperazin-1-yl)benzaldehyde
CID 55038619
1-(4-bromo-3-methoxyphenyl)-4-[1-(3,5-dimethoxyphenyl)ethyl]piperazine
CID 22021972
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbenzaldehyde
CID 112626083
1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-3-one
CID 66242832
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzaldehyde
CID 62134906
1-[(1R)-1-(4-methoxyphenyl)ethyl]piperazine
CID 7047764
1-[1-[1-(4-methoxyphenyl)ethyl]piperidin-4-yl]-4-(2-methylphenyl)piperazine
CID 46851398
2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde
CID 164651237
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde?
The IUPAC name of 4-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde (CID 2771265) is 4-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde?
The canonical SMILES for 4-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde is COc1ccc(C(C)N2CCN(c3ccc(C=O)c(C)c3)CC2)cc1.
What is the InChIKey of 4-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde?
The InChIKey is UZPNUVUKUUWKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-16-14-20(7-4-19(16)15-24)23-12-10-22(11-13-23)17(2)18-5-8-21(25-3)9-6-18/h4-9,14-15,17H,10-13H2,1-3H3.
What are the key properties of 4-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde?
4-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde has a molecular weight of 338.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-methoxyphenyl)ethyl]piperazin-1-yl]-2-methylbenzaldehyde is sourced from PubChem (CID 2771265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).