4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride

C15H23ClN2O2 — CID 119403750

IUPAC4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
SMILESCc1ccccc1OCCCC(=O)N1CCNCC1.Cl
InChIInChI=1S/C15H22N2O2.ClH/c1-13-5-2-3-6-14(13)19-12-4-7-15(18)17-10-8-16-9-11-17;/h2-3,5-6,16H,4,7-12H2,1H3;1H
InChIKeyBOGXZBVHMYQEOU-UHFFFAOYSA-N
MW298.81 g/mol
LogP2.01
Rot. Bonds5

About 4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride

4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride (PubChem CID 119403750) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
PubChem CID119403750
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
SMILESCc1ccccc1OCCCC(=O)N1CCNCC1.Cl
InChIInChI=1S/C15H22N2O2.ClH/c1-13-5-2-3-6-14(13)19-12-4-7-15(18)17-10-8-16-9-11-17;/h2-3,5-6,16H,4,7-12H2,1H3;1H
InChIKeyBOGXZBVHMYQEOU-UHFFFAOYSA-N
XLogP2.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 124590512
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108569163
4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 127115943
1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 60599847
1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride
CID 119418568
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108536306
1-[3-(2-methylphenoxy)propanoyl]piperidin-4-one
CID 39361353
1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one
CID 127115825
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride?
The IUPAC name of 4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride (CID 119403750) is 4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride.
What is the SMILES notation for 4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride?
The canonical SMILES for 4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride is Cc1ccccc1OCCCC(=O)N1CCNCC1.Cl.
What is the InChIKey of 4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride?
The InChIKey is BOGXZBVHMYQEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.ClH/c1-13-5-2-3-6-14(13)19-12-4-7-15(18)17-10-8-16-9-11-17;/h2-3,5-6,16H,4,7-12H2,1H3;1H.
What are the key properties of 4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride?
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride has a molecular weight of 298.81 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 119403750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).