2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone

C22H28ClN3O2 — CID 9226378

IUPAC2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCN(Cc3ccncc3)CC2)c(C(C)C)cc1Cl
InChIInChI=1S/C22H28ClN3O2/c1-16(2)19-13-20(23)17(3)12-21(19)28-15-22(27)26-10-8-25(9-11-26)14-18-4-6-24-7-5-18/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyWKMDTMFSMDRWSB-UHFFFAOYSA-N
MW401.94 g/mol
LogP3.89
Rot. Bonds6

About 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone

2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 9226378) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
PubChem CID9226378
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCN(Cc3ccncc3)CC2)c(C(C)C)cc1Cl
InChIInChI=1S/C22H28ClN3O2/c1-16(2)19-13-20(23)17(3)12-21(19)28-15-22(27)26-10-8-25(9-11-26)14-18-4-6-24-7-5-18/h4-7,12-13,16H,8-11,14-15H2,1-3H3
InChIKeyWKMDTMFSMDRWSB-UHFFFAOYSA-N
XLogP3.89
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[4-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55376327
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone
CID 55567555
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 55479329
2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264275
2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52988489
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethanone
CID 118555851
2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 39867855
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 51269654
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone
CID 17174686
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2,6-di(propan-2-yl)phenoxy]ethanone
CID 22264456
[5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325278
2-(2,3-dihydro-1H-inden-5-yloxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 9226254

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone (CID 9226378) is 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone is Cc1cc(OCC(=O)N2CCN(Cc3ccncc3)CC2)c(C(C)C)cc1Cl.
What is the InChIKey of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is WKMDTMFSMDRWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-16(2)19-13-20(23)17(3)12-21(19)28-15-22(27)26-10-8-25(9-11-26)14-18-4-6-24-7-5-18/h4-7,12-13,16H,8-11,14-15H2,1-3H3.
What are the key properties of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 401.94 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 9226378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).