1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one

C18H28N2O3 — CID 113074770

IUPAC1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(OCCN2CCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C18H28N2O3/c1-15(2)14-18(21)20-10-8-19(9-11-20)12-13-23-17-6-4-16(22-3)5-7-17/h4-7,15H,8-14H2,1-3H3
InChIKeyXZTGZBYDTQWZCW-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.26
Rot. Bonds7

About 1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 113074770) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID113074770
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(OCCN2CCN(C(=O)CC(C)C)CC2)cc1
InChIInChI=1S/C18H28N2O3/c1-15(2)14-18(21)20-10-8-19(9-11-20)12-13-23-17-6-4-16(22-3)5-7-17/h4-7,15H,8-14H2,1-3H3
InChIKeyXZTGZBYDTQWZCW-UHFFFAOYSA-N
XLogP2.26
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 113074785
N-butan-2-yl-4-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carboxamide
CID 113104323
2-[3-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 30828050
1-[2-(4-methoxyphenoxy)ethyl]-4-propan-2-ylpiperazine
CID 47010456
(4-ethoxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571371
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 27846376
(2-hydroxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 31281275
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(5-methoxy-2-pyridinyl)methanone
CID 71724969
1-[4-[[3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 24664300
2-(4-methoxyphenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075008
(4-ethylphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571378
1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione
CID 86278511

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one (CID 113074770) is 1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one is COc1ccc(OCCN2CCN(C(=O)CC(C)C)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is XZTGZBYDTQWZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-15(2)14-18(21)20-10-8-19(9-11-20)12-13-23-17-6-4-16(22-3)5-7-17/h4-7,15H,8-14H2,1-3H3.
What are the key properties of 1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 320.43 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 113074770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).