1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone

C23H28N2O5 — CID 108536873

IUPAC1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCCOc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C23H28N2O5/c1-3-28-19-8-10-21(11-9-19)30-17-23(27)25-14-12-24(13-15-25)22(26)16-29-20-6-4-18(2)5-7-20/h4-11H,3,12-17H2,1-2H3
InChIKeyDITRKBXYTJBWLY-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.52
Rot. Bonds8

About 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone

1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 108536873) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID108536873
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCCOc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C23H28N2O5/c1-3-28-19-8-10-21(11-9-19)30-17-23(27)25-14-12-24(13-15-25)22(26)16-29-20-6-4-18(2)5-7-20/h4-11H,3,12-17H2,1-2H3
InChIKeyDITRKBXYTJBWLY-UHFFFAOYSA-N
XLogP2.52
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-2-(4-methylphenoxy)acetamide
CID 108557001
1-[4-[(2R)-butan-2-yl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 806922
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914
4-chloro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108569907
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108533445
2,2,2-trifluoro-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108533453
2-(4-ethoxyphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31688394
4-[2-(4-methylphenoxy)acetyl]-N-propylpiperazine-1-carboxamide
CID 110365950
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
2-(4-ethoxyphenyl)-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108553966
4-ethoxy-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108551924

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone (CID 108536873) is 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone is CCOc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is DITRKBXYTJBWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-3-28-19-8-10-21(11-9-19)30-17-23(27)25-14-12-24(13-15-25)22(26)16-29-20-6-4-18(2)5-7-20/h4-11H,3,12-17H2,1-2H3.
What are the key properties of 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 412.49 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 108536873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).