2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone

C13H16BrClN2O — CID 176516010

IUPAC2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(Br)c(Cl)c2)CC1
InChIInChI=1S/C13H16BrClN2O/c1-16-4-6-17(7-5-16)13(18)9-10-2-3-11(14)12(15)8-10/h2-3,8H,4-7,9H2,1H3
InChIKeyCWJJCQIKBRKAAO-UHFFFAOYSA-N
MW331.64 g/mol
LogP2.42
Rot. Bonds2

About 2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone

2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 176516010) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is 2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID176516010
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2ccc(Br)c(Cl)c2)CC1
InChIInChI=1S/C13H16BrClN2O/c1-16-4-6-17(7-5-16)13(18)9-10-2-3-11(14)12(15)8-10/h2-3,8H,4-7,9H2,1H3
InChIKeyCWJJCQIKBRKAAO-UHFFFAOYSA-N
XLogP2.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
2-(4-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 884392
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride
CID 176516000
2-[4-[(3-chloro-4-methylphenyl)methylamino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 126803535
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
2-(3,5-dichloro-4-isocyanatophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 59419431
2-(3-bromophenyl)acetic acid;2-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 159629366
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone (CID 176516010) is 2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cc2ccc(Br)c(Cl)c2)CC1.
What is the InChIKey of 2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is CWJJCQIKBRKAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c1-16-4-6-17(7-5-16)13(18)9-10-2-3-11(14)12(15)8-10/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 331.64 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chlorophenyl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 176516010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).