2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone

C14H19BrN2O2 — CID 120569813

IUPAC2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone
SMILESCC1NCCN(C(=O)COc2cccc(Br)c2)C1C
InChIInChI=1S/C14H19BrN2O2/c1-10-11(2)17(7-6-16-10)14(18)9-19-13-5-3-4-12(15)8-13/h3-5,8,10-11,16H,6-7,9H2,1-2H3
InChIKeyPZRWGCQPRNTFKL-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.04
Rot. Bonds3

About 2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone

2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone (PubChem CID 120569813) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone
PubChem CID120569813
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone
SMILESCC1NCCN(C(=O)COc2cccc(Br)c2)C1C
InChIInChI=1S/C14H19BrN2O2/c1-10-11(2)17(7-6-16-10)14(18)9-19-13-5-3-4-12(15)8-13/h3-5,8,10-11,16H,6-7,9H2,1-2H3
InChIKeyPZRWGCQPRNTFKL-UHFFFAOYSA-N
XLogP2.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 120572759
2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone
CID 120572237
3-bromo-N-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]benzamide;hydrochloride
CID 120572721
1-(2,3-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 120571561
2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone
CID 120572042
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)ethanone
CID 124689447
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)ethanone
CID 124691389
2-(3-bromophenoxy)-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 8948796
4-(2-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120572545
1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119572
2-(3-bromophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54361450
2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372711

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone (CID 120569813) is 2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone is CC1NCCN(C(=O)COc2cccc(Br)c2)C1C.
What is the InChIKey of 2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone?
The InChIKey is PZRWGCQPRNTFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-11(2)17(7-6-16-10)14(18)9-19-13-5-3-4-12(15)8-13/h3-5,8,10-11,16H,6-7,9H2,1-2H3.
What are the key properties of 2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone?
2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone has a molecular weight of 327.22 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 120569813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).