1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone

C12H17BrN4O — CID 54871341

IUPAC1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C12H17BrN4O/c1-14-9-12(18)17-6-4-16(5-7-17)11-3-2-10(13)8-15-11/h2-3,8,14H,4-7,9H2,1H3
InChIKeyPNKKELBLDMAJMN-UHFFFAOYSA-N
MW313.20 g/mol
LogP0.71
Rot. Bonds3

About 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone

1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone (PubChem CID 54871341) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone
PubChem CID54871341
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C12H17BrN4O/c1-14-9-12(18)17-6-4-16(5-7-17)11-3-2-10(13)8-15-11/h2-3,8,14H,4-7,9H2,1H3
InChIKeyPNKKELBLDMAJMN-UHFFFAOYSA-N
XLogP0.71
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]furan-3-carboxamide
CID 55656853
2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 60945383
2-(methylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120703285
3-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-methylpropan-1-one
CID 62668903
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 35376587
(2R)-2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 103929235
5-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-5-oxo-N,N-dipropylpentanamide
CID 56552908
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 46433275
(2R,3S)-3-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 11618816
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 35372699
2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 35375171
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]ethanone
CID 55675538

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone (CID 54871341) is 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone?
The InChIKey is PNKKELBLDMAJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c1-14-9-12(18)17-6-4-16(5-7-17)11-3-2-10(13)8-15-11/h2-3,8,14H,4-7,9H2,1H3.
What are the key properties of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone?
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone has a molecular weight of 313.20 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 54871341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).