2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate

C13H18BrN3O2 — CID 91886723

IUPAC2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C13H18BrN3O2/c1-11(18)19-9-8-16-4-6-17(7-5-16)13-3-2-12(14)10-15-13/h2-3,10H,4-9H2,1H3
InChIKeyVUTYZUXSZQZKJK-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.53
Rot. Bonds4

About 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate

2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate (PubChem CID 91886723) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate
PubChem CID91886723
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C13H18BrN3O2/c1-11(18)19-9-8-16-4-6-17(7-5-16)13-3-2-12(14)10-15-13/h2-3,10H,4-9H2,1H3
InChIKeyVUTYZUXSZQZKJK-UHFFFAOYSA-N
XLogP1.53
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[5-(2-fluorophenyl)-2-pyridinyl]piperazin-1-yl]ethyl acetate
CID 141044311
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanamine
CID 60869692
3-[4-(5-bromo-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 60870254
2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 60945383
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-(methylamino)ethanone
CID 54871341
3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 37408899
1-(5-bromo-2-pyridinyl)-4-methyl-1,4-diazepane
CID 59292213
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 37406824
(2R)-2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 103929235
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 37406662
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 37407100

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate (CID 91886723) is 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate?
The InChIKey is VUTYZUXSZQZKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-11(18)19-9-8-16-4-6-17(7-5-16)13-3-2-12(14)10-15-13/h2-3,10H,4-9H2,1H3.
What are the key properties of 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate?
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate has a molecular weight of 328.21 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 91886723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).