1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride

C16H22BrClN2O3 — CID 119473304

IUPAC1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)N1CCNCC1C.Cl
InChIInChI=1S/C16H21BrN2O3.ClH/c1-11-10-18-7-8-19(11)16(21)6-4-14(20)13-9-12(17)3-5-15(13)22-2;/h3,5,9,11,18H,4,6-8,10H2,1-2H3;1H
InChIKeyTYOCNZVSJGHCFI-UHFFFAOYSA-N
MW405.72 g/mol
LogP2.66
Rot. Bonds5

About 1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride

1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride (PubChem CID 119473304) has the molecular formula C16H22BrClN2O3 and a molecular weight of 405.72 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
PubChem CID119473304
Molecular FormulaC16H22BrClN2O3
Molecular Weight405.72 g/mol
Exact Mass404.05
IUPAC Name1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)N1CCNCC1C.Cl
InChIInChI=1S/C16H21BrN2O3.ClH/c1-11-10-18-7-8-19(11)16(21)6-4-14(20)13-9-12(17)3-5-15(13)22-2;/h3,5,9,11,18H,4,6-8,10H2,1-2H3;1H
InChIKeyTYOCNZVSJGHCFI-UHFFFAOYSA-N
XLogP2.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.72
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride with MolForge

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione
CID 119563675
1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
CID 119546617
(2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 119365861
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 82705101
tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 38152008
3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119473732
2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119470905
4-bromo-N-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]benzamide;hydrochloride
CID 119472846
5-(4-bromophenoxy)-1-(2-methylpiperazin-1-yl)pentan-1-one
CID 119470273
(3-bromo-4-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705366
2-(2-methoxyphenoxy)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119469956
(3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705661

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride (CID 119473304) is 1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride is COc1ccc(Br)cc1C(=O)CCC(=O)N1CCNCC1C.Cl.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
The InChIKey is TYOCNZVSJGHCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3.ClH/c1-11-10-18-7-8-19(11)16(21)6-4-14(20)13-9-12(17)3-5-15(13)22-2;/h3,5,9,11,18H,4,6-8,10H2,1-2H3;1H.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride?
1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride has a molecular weight of 405.72 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 119473304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).