1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride

C17H27ClN2O2 — CID 119577423

IUPAC1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCNC(C)C2)c1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-12(2)15-6-5-13(3)9-16(15)21-11-17(20)19-8-7-18-14(4)10-19;/h5-6,9,12,14,18H,7-8,10-11H2,1-4H3;1H
InChIKeyWGHITBHTMMHQJH-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.74
Rot. Bonds4

About 1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride

1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride (PubChem CID 119577423) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride
PubChem CID119577423
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride
SMILESCc1ccc(C(C)C)c(OCC(=O)N2CCNC(C)C2)c1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-12(2)15-6-5-13(3)9-16(15)21-11-17(20)19-8-7-18-14(4)10-19;/h5-6,9,12,14,18H,7-8,10-11H2,1-4H3;1H
InChIKeyWGHITBHTMMHQJH-UHFFFAOYSA-N
XLogP2.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride with MolForge

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Related Compounds

1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 110878423
4-methyl-1-[4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pentan-1-one
CID 60548006
2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119579471
(2R)-4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]morpholine-2-carboxylic acid
CID 129468451
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 124612722
1-(3-methylpiperazin-1-yl)-2-(2-phenylphenoxy)ethanone;hydrochloride
CID 119576784
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 119622613
2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone
CID 119580291
2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124694108
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 134060037
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 17110281
2-[2-(1-hydroxyethyl)-5-methylphenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 63650116

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride?
The IUPAC name of 1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride (CID 119577423) is 1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride is Cc1ccc(C(C)C)c(OCC(=O)N2CCNC(C)C2)c1.Cl.
What is the InChIKey of 1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride?
The InChIKey is WGHITBHTMMHQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-12(2)15-6-5-13(3)9-16(15)21-11-17(20)19-8-7-18-14(4)10-19;/h5-6,9,12,14,18H,7-8,10-11H2,1-4H3;1H.
What are the key properties of 1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride?
1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119577423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).