2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone

C21H24Br2N2O3 — CID 159629366

IUPAC2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2cccc(Br)c2)CC1.O=C(O)Cc1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O.C8H7BrO2/c1-15-5-7-16(8-6-15)13(17)10-11-3-2-4-12(14)9-11;9-7-3-1-2-6(4-7)5-8(10)11/h2-4,9H,5-8,10H2,1H3;1-4H,5H2,(H,10,11)
InChIKeyMOXNBRQLJRVKFA-UHFFFAOYSA-N
MW512.24 g/mol
LogP3.84
Rot. Bonds4

About 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone

2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 159629366) has the molecular formula C21H24Br2N2O3 and a molecular weight of 512.24 g/mol. Its IUPAC name is 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID159629366
Molecular FormulaC21H24Br2N2O3
Molecular Weight512.24 g/mol
Exact Mass510.02
IUPAC Name2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2cccc(Br)c2)CC1.O=C(O)Cc1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O.C8H7BrO2/c1-15-5-7-16(8-6-15)13(17)10-11-3-2-4-12(14)9-11;9-7-3-1-2-6(4-7)5-8(10)11/h2-4,9H,5-8,10H2,1H3;1-4H,5H2,(H,10,11)
InChIKeyMOXNBRQLJRVKFA-UHFFFAOYSA-N
XLogP3.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.24
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
2-(3-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63394942
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
2-(3-bromophenyl)-1-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 60619856
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-phenylethanone
CID 110364856
2-(3-bromophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 113076678
2-[4-[2-(3-bromophenyl)acetyl]piperazin-1-yl]butanenitrile
CID 63337820
2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 176516010
2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 86877980
2-(3-bromophenyl)-1-morpholin-4-ylethanone;1-morpholin-4-yl-2-[3-(2-trimethylsilylethynyl)phenyl]ethanone
CID 162234875
3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980775
1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134622

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone (CID 159629366) is 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cc2cccc(Br)c2)CC1.O=C(O)Cc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is MOXNBRQLJRVKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O.C8H7BrO2/c1-15-5-7-16(8-6-15)13(17)10-11-3-2-4-12(14)9-11;9-7-3-1-2-6(4-7)5-8(10)11/h2-4,9H,5-8,10H2,1H3;1-4H,5H2,(H,10,11).
What are the key properties of 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 512.24 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 159629366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).