(5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C12H16BrN3O2 — CID 43393801

IUPAC(5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CCN(CCO)CC1
InChIInChI=1S/C12H16BrN3O2/c13-11-7-10(8-14-9-11)12(18)16-3-1-15(2-4-16)5-6-17/h7-9,17H,1-6H2
InChIKeyXIEDIIJPAXQXHR-UHFFFAOYSA-N
MW314.18 g/mol
LogP0.59
Rot. Bonds3

About (5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

(5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 43393801) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID43393801
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name(5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CCN(CCO)CC1
InChIInChI=1S/C12H16BrN3O2/c13-11-7-10(8-14-9-11)12(18)16-3-1-15(2-4-16)5-6-17/h7-9,17H,1-6H2
InChIKeyXIEDIIJPAXQXHR-UHFFFAOYSA-N
XLogP0.59
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 3268876
2-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77011992
2-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 51206875
(5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 55956730
2-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]-N-butan-2-ylacetamide
CID 134043822
(2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 103754389
(3-bromo-5-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308549
(5-bromo-3-pyridinyl)-(4-cyclopentylpiperazin-1-yl)methanone
CID 60735608
(3-amino-5-bromophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210175
(5-bromo-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669648
(5-bromo-3-pyridinyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 5003299
2-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 17499455

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 43393801) is (5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is O=C(c1cncc(Br)c1)N1CCN(CCO)CC1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is XIEDIIJPAXQXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-11-7-10(8-14-9-11)12(18)16-3-1-15(2-4-16)5-6-17/h7-9,17H,1-6H2.
What are the key properties of (5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
(5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 314.18 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 43393801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).