2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride

C17H27ClN2O2 — CID 119579471

IUPAC2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCCC(C)c1ccccc1OCC(=O)N1CCNC(C)C1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-4-13(2)15-7-5-6-8-16(15)21-12-17(20)19-10-9-18-14(3)11-19;/h5-8,13-14,18H,4,9-12H2,1-3H3;1H
InChIKeyBTZAGKLMOCMPDE-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.82
Rot. Bonds5

About 2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride

2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 119579471) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID119579471
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
SMILESCCC(C)c1ccccc1OCC(=O)N1CCNC(C)C1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-4-13(2)15-7-5-6-8-16(15)21-12-17(20)19-10-9-18-14(3)11-19;/h5-8,13-14,18H,4,9-12H2,1-3H3;1H
InChIKeyBTZAGKLMOCMPDE-UHFFFAOYSA-N
XLogP2.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethylphenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124684295
2-(2-ethylphenoxy)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 124620495
1-(3-methylpiperazin-1-yl)-2-(2-phenylphenoxy)ethanone;hydrochloride
CID 119576784
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-butan-2-ylphenoxy)ethanone
CID 122147702
1-[(3S)-3-aminopiperidin-1-yl]-2-[2-[(2S)-butan-2-yl]phenoxy]ethanone
CID 124628217
1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119577423
2-[(3R)-1-[2-[2-[(2R)-butan-2-yl]phenoxy]acetyl]pyrrolidin-3-yl]oxyacetamide
CID 95788402
2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone
CID 119580291
2-(2-butan-2-ylphenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 154743326
2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124694108
2-(4-ethylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119576796
(3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124591145

Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride (CID 119579471) is 2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride is CCC(C)c1ccccc1OCC(=O)N1CCNC(C)C1.Cl.
What is the InChIKey of 2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is BTZAGKLMOCMPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-4-13(2)15-7-5-6-8-16(15)21-12-17(20)19-10-9-18-14(3)11-19;/h5-8,13-14,18H,4,9-12H2,1-3H3;1H.
What are the key properties of 2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride?
2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119579471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).