2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride

C16H25ClN2O2 — CID 119580316

IUPAC2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride
SMILESCC1CN(C(=O)C(C)CCOc2ccccc2)CCN1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-13(8-11-20-15-6-4-3-5-7-15)16(19)18-10-9-17-14(2)12-18;/h3-7,13-14,17H,8-12H2,1-2H3;1H
InChIKeyZXEBPUHIONZWPN-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.33
Rot. Bonds5

About 2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride

2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride (PubChem CID 119580316) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride.

Molecular Properties

Compound Name2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride
PubChem CID119580316
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride
SMILESCC1CN(C(=O)C(C)CCOc2ccccc2)CCN1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-13(8-11-20-15-6-4-3-5-7-15)16(19)18-10-9-17-14(2)12-18;/h3-7,13-14,17H,8-12H2,1-2H3;1H
InChIKeyZXEBPUHIONZWPN-UHFFFAOYSA-N
XLogP2.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 119413028
2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 119541976
1-(3-methylpiperazin-1-yl)-2-phenoxy-2-phenylethanone
CID 119578300
(3R)-3-methyl-1-[(2R)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid
CID 124691378
(3S)-3-methyl-1-[(2S)-2-methyl-4-phenoxybutanoyl]pyrrolidine-3-carboxylic acid
CID 124693554
1-(3-methylpiperazin-1-yl)-2-phenylbutan-1-one;hydrochloride
CID 119579782
2-(4-benzoylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119578085
1-(3-methylpiperazin-1-yl)-2-(2-phenylphenoxy)ethanone;hydrochloride
CID 119576784
1-(3-methylpiperazin-1-yl)-3-(2-phenylphenoxy)propan-1-one;hydrochloride
CID 119579309
N-[1-(3-methylpiperazin-1-yl)-1-oxopentan-2-yl]-2-phenylacetamide
CID 119577162
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 120808139
(2R)-2-(3-aminophenoxy)-1-[(3R)-3-methylpiperazin-1-yl]propan-1-one
CID 100616782

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride?
The IUPAC name of 2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride (CID 119580316) is 2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride.
What is the SMILES notation for 2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride?
The canonical SMILES for 2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride is CC1CN(C(=O)C(C)CCOc2ccccc2)CCN1.Cl.
What is the InChIKey of 2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride?
The InChIKey is ZXEBPUHIONZWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-13(8-11-20-15-6-4-3-5-7-15)16(19)18-10-9-17-14(2)12-18;/h3-7,13-14,17H,8-12H2,1-2H3;1H.
What are the key properties of 2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride?
2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylpiperazin-1-yl)-4-phenoxybutan-1-one;hydrochloride is sourced from PubChem (CID 119580316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).