[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate

C23H28ClN3O4 — CID 55479329

IUPAC[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCC(=O)N2CCN(c3ccccn3)CC2)c(C(C)C)cc1Cl
InChIInChI=1S/C23H28ClN3O4/c1-16(2)18-13-19(24)17(3)12-20(18)30-15-23(29)31-14-22(28)27-10-8-26(9-11-27)21-6-4-5-7-25-21/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyHFVFBRCTEZGVQM-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.44
Rot. Bonds7

About [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 55479329) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID55479329
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)OCC(=O)N2CCN(c3ccccn3)CC2)c(C(C)C)cc1Cl
InChIInChI=1S/C23H28ClN3O4/c1-16(2)18-13-19(24)17(3)12-20(18)30-15-23(29)31-14-22(28)27-10-8-26(9-11-27)21-6-4-5-7-25-21/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyHFVFBRCTEZGVQM-UHFFFAOYSA-N
XLogP3.44
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 2953997
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 9226378
2-(2,3-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 934031
3-(3-chloro-4-methylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 17460018
2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55376327
2-(2-methoxy-4,5-dimethylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767938
2-(2-methoxy-4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18104765
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone
CID 55567555
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate
CID 27012435
3-[1-(2-chlorophenyl)ethylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55572653
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate (CID 55479329) is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate is Cc1cc(OCC(=O)OCC(=O)N2CCN(c3ccccn3)CC2)c(C(C)C)cc1Cl.
What is the InChIKey of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is HFVFBRCTEZGVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-16(2)18-13-19(24)17(3)12-20(18)30-15-23(29)31-14-22(28)27-10-8-26(9-11-27)21-6-4-5-7-25-21/h4-7,12-13,16H,8-11,14-15H2,1-3H3.
What are the key properties of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate?
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 445.95 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 55479329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).