2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride

C22H29Cl2N3O2 — CID 52985229

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCc1cc(OC(C)C(=O)N2CCN(CCc3ccccn3)CC2)cc(C)c1Cl.Cl
InChIInChI=1S/C22H28ClN3O2.ClH/c1-16-14-20(15-17(2)21(16)23)28-18(3)22(27)26-12-10-25(11-13-26)9-7-19-6-4-5-8-24-19;/h4-6,8,14-15,18H,7,9-13H2,1-3H3;1H
InChIKeyJUVHQCZEALQKBM-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.93
Rot. Bonds6

About 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 52985229) has the molecular formula C22H29Cl2N3O2 and a molecular weight of 438.40 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID52985229
Molecular FormulaC22H29Cl2N3O2
Molecular Weight438.40 g/mol
Exact Mass437.16
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCc1cc(OC(C)C(=O)N2CCN(CCc3ccccn3)CC2)cc(C)c1Cl.Cl
InChIInChI=1S/C22H28ClN3O2.ClH/c1-16-14-20(15-17(2)21(16)23)28-18(3)22(27)26-12-10-25(11-13-26)9-7-19-6-4-5-8-24-19;/h4-6,8,14-15,18H,7,9-13H2,1-3H3;1H
InChIKeyJUVHQCZEALQKBM-UHFFFAOYSA-N
XLogP3.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride with MolForge

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Related Compounds

2-(4-chloro-3-methylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984605
2-(3,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 56521781
2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 2969657
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984767
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-(2-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
CID 55057978
2-(4-methoxyphenyl)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984539
2-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43391609
phenyl-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 2090123
2-naphthalen-2-yloxy-1-(4-propylpiperazin-1-yl)propan-1-one
CID 17375116
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 51143811

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride (CID 52985229) is 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride is Cc1cc(OC(C)C(=O)N2CCN(CCc3ccccn3)CC2)cc(C)c1Cl.Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is JUVHQCZEALQKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2.ClH/c1-16-14-20(15-17(2)21(16)23)28-18(3)22(27)26-12-10-25(11-13-26)9-7-19-6-4-5-8-24-19;/h4-6,8,14-15,18H,7,9-13H2,1-3H3;1H.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride?
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 438.40 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 52985229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).