4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde

C20H22N2O4 — CID 78878555

IUPAC4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESCOc1cccc(N2CCN(C(=O)COc3ccc(C=O)cc3)CC2)c1
InChIInChI=1S/C20H22N2O4/c1-25-19-4-2-3-17(13-19)21-9-11-22(12-10-21)20(24)15-26-18-7-5-16(14-23)6-8-18/h2-8,13-14H,9-12,15H2,1H3
InChIKeyUAGYKQDLZLSLHH-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.24
Rot. Bonds6

About 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde

4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde (PubChem CID 78878555) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
PubChem CID78878555
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
SMILESCOc1cccc(N2CCN(C(=O)COc3ccc(C=O)cc3)CC2)c1
InChIInChI=1S/C20H22N2O4/c1-25-19-4-2-3-17(13-19)21-9-11-22(12-10-21)20(24)15-26-18-7-5-16(14-23)6-8-18/h2-8,13-14H,9-12,15H2,1H3
InChIKeyUAGYKQDLZLSLHH-UHFFFAOYSA-N
XLogP2.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzaldehyde
CID 2215551
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
3-(4-methoxyphenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8001578
4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde
CID 2052205
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 30795165
2-(4-bromophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120422
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)ethanone
CID 38573516
2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9253973
5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-1,2-dimethylpyridin-4-one
CID 71701833
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 17193886

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The IUPAC name of 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde (CID 78878555) is 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde.
What is the SMILES notation for 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The canonical SMILES for 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde is COc1cccc(N2CCN(C(=O)COc3ccc(C=O)cc3)CC2)c1.
What is the InChIKey of 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde?
The InChIKey is UAGYKQDLZLSLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-25-19-4-2-3-17(13-19)21-9-11-22(12-10-21)20(24)15-26-18-7-5-16(14-23)6-8-18/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde?
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde has a molecular weight of 354.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde is sourced from PubChem (CID 78878555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).