1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone

C22H28N2O3 — CID 127027544

IUPAC1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCCOc1ccc(CN2CCN(C(=O)COc3ccccc3C)CC2)cc1
InChIInChI=1S/C22H28N2O3/c1-3-26-20-10-8-19(9-11-20)16-23-12-14-24(15-13-23)22(25)17-27-21-7-5-4-6-18(21)2/h4-11H,3,12-17H2,1-2H3
InChIKeyXPXVIMVWZRSZKM-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.12
Rot. Bonds7

About 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone

1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 127027544) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID127027544
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCCOc1ccc(CN2CCN(C(=O)COc3ccccc3C)CC2)cc1
InChIInChI=1S/C22H28N2O3/c1-3-26-20-10-8-19(9-11-20)16-23-12-14-24(15-13-23)22(25)17-27-21-7-5-4-6-18(21)2/h4-11H,3,12-17H2,1-2H3
InChIKeyXPXVIMVWZRSZKM-UHFFFAOYSA-N
XLogP3.12
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone (CID 127027544) is 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone is CCOc1ccc(CN2CCN(C(=O)COc3ccccc3C)CC2)cc1.
What is the InChIKey of 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is XPXVIMVWZRSZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-26-20-10-8-19(9-11-20)16-23-12-14-24(15-13-23)22(25)17-27-21-7-5-4-6-18(21)2/h4-11H,3,12-17H2,1-2H3.
What are the key properties of 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone?
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 368.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 127027544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).