2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone

C13H17Br2N3O — CID 107599059

IUPAC2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNc2c(Br)cccc2Br)CC1
InChIInChI=1S/C13H17Br2N3O/c1-17-5-7-18(8-6-17)12(19)9-16-13-10(14)3-2-4-11(13)15/h2-4,16H,5-9H2,1H3
InChIKeyCPYKALXFCKYHNS-UHFFFAOYSA-N
MW391.11 g/mol
LogP2.40
Rot. Bonds3

About 2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone

2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 107599059) has the molecular formula C13H17Br2N3O and a molecular weight of 391.11 g/mol. Its IUPAC name is 2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID107599059
Molecular FormulaC13H17Br2N3O
Molecular Weight391.11 g/mol
Exact Mass388.97
IUPAC Name2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNc2c(Br)cccc2Br)CC1
InChIInChI=1S/C13H17Br2N3O/c1-17-5-7-18(8-6-17)12(19)9-16-13-10(14)3-2-4-11(13)15/h2-4,16H,5-9H2,1H3
InChIKeyCPYKALXFCKYHNS-UHFFFAOYSA-N
XLogP2.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.11
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28580633
2-(2-ethylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28583393
2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28878586
2-(3-acetylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 108995450
2-(5-bromo-2,4-difluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 102853568
1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone
CID 103721440
2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile
CID 43580632
2-(3,5-dichloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28515284
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 108995454
1-(4-methylpiperazin-1-yl)-2-(4-propan-2-yloxyanilino)ethanone
CID 28969825
2-[1-(4-bromophenyl)ethylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60694356
2-(2,6-dimethylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002134

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone (CID 107599059) is 2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CNc2c(Br)cccc2Br)CC1.
What is the InChIKey of 2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is CPYKALXFCKYHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N3O/c1-17-5-7-18(8-6-17)12(19)9-16-13-10(14)3-2-4-11(13)15/h2-4,16H,5-9H2,1H3.
What are the key properties of 2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone?
2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 391.11 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 107599059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).