1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride

C18H26BrClN2O3 — CID 119546617

IUPAC1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
SMILESCNCC1CCN(C(=O)CCC(=O)c2cc(Br)ccc2OC)CC1.Cl
InChIInChI=1S/C18H25BrN2O3.ClH/c1-20-12-13-7-9-21(10-8-13)18(23)6-4-16(22)15-11-14(19)3-5-17(15)24-2;/h3,5,11,13,20H,4,6-10,12H2,1-2H3;1H
InChIKeyZQTGOVRCLQJWKP-UHFFFAOYSA-N
MW433.77 g/mol
LogP3.30
Rot. Bonds7

About 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride

1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride (PubChem CID 119546617) has the molecular formula C18H26BrClN2O3 and a molecular weight of 433.77 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
PubChem CID119546617
Molecular FormulaC18H26BrClN2O3
Molecular Weight433.77 g/mol
Exact Mass432.08
IUPAC Name1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
SMILESCNCC1CCN(C(=O)CCC(=O)c2cc(Br)ccc2OC)CC1.Cl
InChIInChI=1S/C18H25BrN2O3.ClH/c1-20-12-13-7-9-21(10-8-13)18(23)6-4-16(22)15-11-14(19)3-5-17(15)24-2;/h3,5,11,13,20H,4,6-10,12H2,1-2H3;1H
InChIKeyZQTGOVRCLQJWKP-UHFFFAOYSA-N
XLogP3.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.77
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-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-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119544950
tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 38152008
1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 119473304
1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride
CID 119544943
(4-bromo-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81478388
(2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 119365861
1-[4-(methylaminomethyl)piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 119544944
3-(3-fluoro-4-methoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119543300
1-(5-bromo-2-methoxyphenyl)-3-cyclopentylpropan-1-one
CID 43339908
(5-bromo-2-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55174313
4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119544947

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride (CID 119546617) is 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride is CNCC1CCN(C(=O)CCC(=O)c2cc(Br)ccc2OC)CC1.Cl.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride?
The InChIKey is ZQTGOVRCLQJWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3.ClH/c1-20-12-13-7-9-21(10-8-13)18(23)6-4-16(22)15-11-14(19)3-5-17(15)24-2;/h3,5,11,13,20H,4,6-10,12H2,1-2H3;1H.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride?
1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride has a molecular weight of 433.77 g/mol, XLogP of 3.30, 7 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-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride is sourced from PubChem (CID 119546617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).