2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde

C22H26N2O3 — CID 4742195

IUPAC2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde
SMILESCc1cc(N2CCN(C(=O)CCOc3ccccc3)CC2)c(C)cc1C=O
InChIInChI=1S/C22H26N2O3/c1-17-15-21(18(2)14-19(17)16-25)23-9-11-24(12-10-23)22(26)8-13-27-20-6-4-3-5-7-20/h3-7,14-16H,8-13H2,1-2H3
InChIKeyQBKVCMCPSAGSDD-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.23
Rot. Bonds6

About 2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde

2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde (PubChem CID 4742195) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde
PubChem CID4742195
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde
SMILESCc1cc(N2CCN(C(=O)CCOc3ccccc3)CC2)c(C)cc1C=O
InChIInChI=1S/C22H26N2O3/c1-17-15-21(18(2)14-19(17)16-25)23-9-11-24(12-10-23)22(26)8-13-27-20-6-4-3-5-7-20/h3-7,14-16H,8-13H2,1-2H3
InChIKeyQBKVCMCPSAGSDD-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

3-(4-hydroxyphenoxy)-1-[4-(2,4,5-trimethylphenyl)piperazin-1-yl]propan-1-one
CID 4741160
3-methyl-4-[4-[3-(4-methylphenoxy)propanoyl]piperazin-1-yl]benzaldehyde
CID 4742110
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 25130950
4-[4-[3-(2-methoxyphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 4742142
4-(4-formyl-2,5-dimethylphenyl)piperazine-1-carboxamide
CID 4742190
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
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 2164014
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde
CID 4742157

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde?
The IUPAC name of 2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde (CID 4742195) is 2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde?
The canonical SMILES for 2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde is Cc1cc(N2CCN(C(=O)CCOc3ccccc3)CC2)c(C)cc1C=O.
What is the InChIKey of 2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde?
The InChIKey is QBKVCMCPSAGSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-17-15-21(18(2)14-19(17)16-25)23-9-11-24(12-10-23)22(26)8-13-27-20-6-4-3-5-7-20/h3-7,14-16H,8-13H2,1-2H3.
What are the key properties of 2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde?
2,5-dimethyl-4-[4-(3-phenoxypropanoyl)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 2,5-dimethyl-4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 4742195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).