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

C22H26N2O3 — CID 4742110

IUPAC3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde
SMILESCc1ccc(OCCC(=O)N2CCN(c3ccc(C=O)cc3C)CC2)cc1
InChIInChI=1S/C22H26N2O3/c1-17-3-6-20(7-4-17)27-14-9-22(26)24-12-10-23(11-13-24)21-8-5-19(16-25)15-18(21)2/h3-8,15-16H,9-14H2,1-2H3
InChIKeyZNQAFSOYIRKEJM-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.23
Rot. Bonds6

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

3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde (PubChem CID 4742110) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde
PubChem CID4742110
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde
SMILESCc1ccc(OCCC(=O)N2CCN(c3ccc(C=O)cc3C)CC2)cc1
InChIInChI=1S/C22H26N2O3/c1-17-3-6-20(7-4-17)27-14-9-22(26)24-12-10-23(11-13-24)21-8-5-19(16-25)15-18(21)2/h3-8,15-16H,9-14H2,1-2H3
InChIKeyZNQAFSOYIRKEJM-UHFFFAOYSA-N
XLogP3.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.23
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-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 4742141
4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 4742142
3-methyl-4-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazin-1-yl]benzaldehyde
CID 4742114
4-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]-3-nitrobenzaldehyde
CID 4742331
2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde
CID 4742195
3-(4-hydroxyphenoxy)-1-[4-(2,4,5-trimethylphenyl)piperazin-1-yl]propan-1-one
CID 4741160
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 2423189
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-1-one
CID 2509747
1-[4-(4-methylphenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 113075303
3-(3-hydroxyphenoxy)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4741215
1-[4-(2-hydroxycyclopentyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 167918207

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde?
The IUPAC name of 3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde (CID 4742110) is 3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde?
The canonical SMILES for 3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde is Cc1ccc(OCCC(=O)N2CCN(c3ccc(C=O)cc3C)CC2)cc1.
What is the InChIKey of 3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde?
The InChIKey is ZNQAFSOYIRKEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-17-3-6-20(7-4-17)27-14-9-22(26)24-12-10-23(11-13-24)21-8-5-19(16-25)15-18(21)2/h3-8,15-16H,9-14H2,1-2H3.
What are the key properties of 3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde?
3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde has a molecular weight of 366.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 4742110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).