4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde

C22H26N2O4 — CID 2052205

IUPAC4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde
SMILESCOc1cccc(OCC(=O)N2CCN(c3c(C)cc(C=O)cc3C)CC2)c1
InChIInChI=1S/C22H26N2O4/c1-16-11-18(14-25)12-17(2)22(16)24-9-7-23(8-10-24)21(26)15-28-20-6-4-5-19(13-20)27-3/h4-6,11-14H,7-10,15H2,1-3H3
InChIKeyPXDKFLXDBNHVJK-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.85
Rot. Bonds6

About 4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde

4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde (PubChem CID 2052205) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde
PubChem CID2052205
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde
SMILESCOc1cccc(OCC(=O)N2CCN(c3c(C)cc(C=O)cc3C)CC2)c1
InChIInChI=1S/C22H26N2O4/c1-16-11-18(14-25)12-17(2)22(16)24-9-7-23(8-10-24)21(26)15-28-20-6-4-5-19(13-20)27-3/h4-6,11-14H,7-10,15H2,1-3H3
InChIKeyPXDKFLXDBNHVJK-UHFFFAOYSA-N
XLogP2.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.85
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-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 78878555
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
3-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3-oxopropanoate
CID 2050396
2-(3-methoxyphenoxy)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343448
2-(3-methoxyphenoxy)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122341561
1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 43982642
2-(3-methoxyphenoxy)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone;hydrochloride
CID 71782662
2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxy-1-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]ethanone
CID 10791125
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
2-(3-methoxyphenoxy)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344106
2-(4-methoxyphenyl)-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 48867699
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)ethanone
CID 38573516

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde?
The IUPAC name of 4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde (CID 2052205) is 4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde.
What is the SMILES notation for 4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde?
The canonical SMILES for 4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde is COc1cccc(OCC(=O)N2CCN(c3c(C)cc(C=O)cc3C)CC2)c1.
What is the InChIKey of 4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde?
The InChIKey is PXDKFLXDBNHVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-16-11-18(14-25)12-17(2)22(16)24-9-7-23(8-10-24)21(26)15-28-20-6-4-5-19(13-20)27-3/h4-6,11-14H,7-10,15H2,1-3H3.
What are the key properties of 4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde?
4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde has a molecular weight of 382.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-methoxyphenoxy)acetyl]piperazin-1-yl]-3,5-dimethylbenzaldehyde is sourced from PubChem (CID 2052205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).