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

C17H23BrN2O3 — CID 119563675

IUPAC1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione
SMILESCNC1CCN(C(=O)CCC(=O)c2cc(Br)ccc2OC)CC1
InChIInChI=1S/C17H23BrN2O3/c1-19-13-7-9-20(10-8-13)17(22)6-4-15(21)14-11-12(18)3-5-16(14)23-2/h3,5,11,13,19H,4,6-10H2,1-2H3
InChIKeyAZKRRBOBZHMSIS-UHFFFAOYSA-N
MW383.29 g/mol
LogP2.63
Rot. Bonds6

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

1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione (PubChem CID 119563675) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione
PubChem CID119563675
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione
SMILESCNC1CCN(C(=O)CCC(=O)c2cc(Br)ccc2OC)CC1
InChIInChI=1S/C17H23BrN2O3/c1-19-13-7-9-20(10-8-13)17(22)6-4-15(21)14-11-12(18)3-5-16(14)23-2/h3,5,11,13,19H,4,6-10H2,1-2H3
InChIKeyAZKRRBOBZHMSIS-UHFFFAOYSA-N
XLogP2.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromo-2-methoxyphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione;hydrochloride
CID 119546617
tert-butyl 4-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 38152008
(2S)-1-[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 119365861
1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 119473304
1-(5-bromo-2-methoxyphenyl)-3-cyclopentylpropan-1-one
CID 43339908
3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563431
N-[1-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 47043575
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
2-(5-chloro-2-methoxyphenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559727
1-[4-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43224255
5-bromo-2-methoxy-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 110633453
(5-bromo-2-fluorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561523

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione (CID 119563675) is 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione is CNC1CCN(C(=O)CCC(=O)c2cc(Br)ccc2OC)CC1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione?
The InChIKey is AZKRRBOBZHMSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-19-13-7-9-20(10-8-13)17(22)6-4-15(21)14-11-12(18)3-5-16(14)23-2/h3,5,11,13,19H,4,6-10H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione?
1-(5-bromo-2-methoxyphenyl)-4-[4-(methylamino)piperidin-1-yl]butane-1,4-dione has a molecular weight of 383.29 g/mol, XLogP of 2.63, 6 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-(methylamino)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 119563675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).