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

C22H31ClN2O3 — CID 55567555

IUPAC2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCN(C(=O)C3CCCC3)CC2)c(C(C)C)cc1Cl
InChIInChI=1S/C22H31ClN2O3/c1-15(2)18-13-19(23)16(3)12-20(18)28-14-21(26)24-8-10-25(11-9-24)22(27)17-6-4-5-7-17/h12-13,15,17H,4-11,14H2,1-3H3
InChIKeyXLDYXTFRZOIKIM-UHFFFAOYSA-N
MW406.95 g/mol
LogP4.01
Rot. Bonds5

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

2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone (PubChem CID 55567555) has the molecular formula C22H31ClN2O3 and a molecular weight of 406.95 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone
PubChem CID55567555
Molecular FormulaC22H31ClN2O3
Molecular Weight406.95 g/mol
Exact Mass406.20
IUPAC Name2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone
SMILESCc1cc(OCC(=O)N2CCN(C(=O)C3CCCC3)CC2)c(C(C)C)cc1Cl
InChIInChI=1S/C22H31ClN2O3/c1-15(2)18-13-19(23)16(3)12-20(18)28-14-21(26)24-8-10-25(11-9-24)22(27)17-6-4-5-7-17/h12-13,15,17H,4-11,14H2,1-3H3
InChIKeyXLDYXTFRZOIKIM-UHFFFAOYSA-N
XLogP4.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)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-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 9226378
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
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
1-[(3aS,6aS)-5-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethanone
CID 155802945
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108534050
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108544654
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetate
CID 55479329
2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134026636
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
CID 55466170
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110803874
2-(5-chloro-4-methoxy-2-methylphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 110800542

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone (CID 55567555) is 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone is Cc1cc(OCC(=O)N2CCN(C(=O)C3CCCC3)CC2)c(C(C)C)cc1Cl.
What is the InChIKey of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone?
The InChIKey is XLDYXTFRZOIKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O3/c1-15(2)18-13-19(23)16(3)12-20(18)28-14-21(26)24-8-10-25(11-9-24)22(27)17-6-4-5-7-17/h12-13,15,17H,4-11,14H2,1-3H3.
What are the key properties of 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone?
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone has a molecular weight of 406.95 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55567555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).