2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride

C23H32ClN3O2 — CID 52984767

IUPAC2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCN(CCc3ccccn3)CC2)c1.Cl
InChIInChI=1S/C23H31N3O2.ClH/c1-18(2)21-8-7-19(3)16-22(21)28-17-23(27)26-14-12-25(13-15-26)11-9-20-6-4-5-10-24-20;/h4-8,10,16,18H,9,11-15,17H2,1-3H3;1H
InChIKeyTZCXUZGTAAGVAI-UHFFFAOYSA-N
MW417.98 g/mol
LogP3.70
Rot. Bonds7

About 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride

2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 52984767) has the molecular formula C23H32ClN3O2 and a molecular weight of 417.98 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID52984767
Molecular FormulaC23H32ClN3O2
Molecular Weight417.98 g/mol
Exact Mass417.22
IUPAC Name2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCN(CCc3ccccn3)CC2)c1.Cl
InChIInChI=1S/C23H31N3O2.ClH/c1-18(2)21-8-7-19(3)16-22(21)28-17-23(27)26-14-12-25(13-15-26)11-9-20-6-4-5-10-24-20;/h4-8,10,16,18H,9,11-15,17H2,1-3H3;1H
InChIKeyTZCXUZGTAAGVAI-UHFFFAOYSA-N
XLogP3.70
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 17013544
2-(2,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 19119293
2-(4-chloro-3-methylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984605
4-methyl-1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pentan-1-one
CID 60548006
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-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496771
2-(5-methyl-2-propan-2-ylphenoxy)-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 108741580
2-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 78947069
2-[2-(1-hydroxyethyl)-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63650116
2-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63650745
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 17110281
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108729564

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride (CID 52984767) is 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride is Cc1ccc(C(C)C)c(OCC(=O)N2CCN(CCc3ccccn3)CC2)c1.Cl.
What is the InChIKey of 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is TZCXUZGTAAGVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2.ClH/c1-18(2)21-8-7-19(3)16-22(21)28-17-23(27)26-14-12-25(13-15-26)11-9-20-6-4-5-10-24-20;/h4-8,10,16,18H,9,11-15,17H2,1-3H3;1H.
What are the key properties of 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride?
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 417.98 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 52984767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).