1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]-4,4-dimethylpentan-2-one

C21H34N2O3 — CID 20994853

IUPAC1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]-4,4-dimethylpentan-2-one
SMILESCCOc1ccc(OCCN2CCN(CC(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H34N2O3/c1-5-25-19-6-8-20(9-7-19)26-15-14-22-10-12-23(13-11-22)17-18(24)16-21(2,3)4/h6-9H,5,10-17H2,1-4H3
InChIKeyOPGRXBDKZYFMMQ-UHFFFAOYSA-N
MW362.51 g/mol
LogP3.09
Rot. Bonds9

About 1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]-4,4-dimethylpentan-2-one

1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]-4,4-dimethylpentan-2-one (PubChem CID 20994853) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]-4,4-dimethylpentan-2-one
PubChem CID20994853
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]-4,4-dimethylpentan-2-one
SMILESCCOc1ccc(OCCN2CCN(CC(=O)CC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H34N2O3/c1-5-25-19-6-8-20(9-7-19)26-15-14-22-10-12-23(13-11-22)17-18(24)16-21(2,3)4/h6-9H,5,10-17H2,1-4H3
InChIKeyOPGRXBDKZYFMMQ-UHFFFAOYSA-N
XLogP3.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]-4,4-dimethylpentan-2-one?
The IUPAC name of 1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]-4,4-dimethylpentan-2-one (CID 20994853) is 1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]-4,4-dimethylpentan-2-one is CCOc1ccc(OCCN2CCN(CC(=O)CC(C)(C)C)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]-4,4-dimethylpentan-2-one?
The InChIKey is OPGRXBDKZYFMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-5-25-19-6-8-20(9-7-19)26-15-14-22-10-12-23(13-11-22)17-18(24)16-21(2,3)4/h6-9H,5,10-17H2,1-4H3.
What are the key properties of 1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]-4,4-dimethylpentan-2-one?
1-[4-[2-(4-ethoxyphenoxy)ethyl]piperazin-1-yl]-4,4-dimethylpentan-2-one has a molecular weight of 362.51 g/mol, XLogP of 3.09, 9 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)ethyl]piperazin-1-yl]-4,4-dimethylpentan-2-one is sourced from PubChem (CID 20994853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).