(2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one

C15H22BrN3O — CID 95338125

IUPAC(2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one
SMILESCC[C@@H](C)C(=O)N1CCN(Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C15H22BrN3O/c1-3-12(2)15(20)19-8-6-18(7-9-19)11-14-5-4-13(16)10-17-14/h4-5,10,12H,3,6-9,11H2,1-2H3/t12-/m1/s1
InChIKeyAUNBNDQGYQIPET-GFCCVEGCSA-N
MW340.27 g/mol
LogP2.53
Rot. Bonds4

About (2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one

(2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one (PubChem CID 95338125) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is (2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one
PubChem CID95338125
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name(2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one
SMILESCC[C@@H](C)C(=O)N1CCN(Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C15H22BrN3O/c1-3-12(2)15(20)19-8-6-18(7-9-19)11-14-5-4-13(16)10-17-14/h4-5,10,12H,3,6-9,11H2,1-2H3/t12-/m1/s1
InChIKeyAUNBNDQGYQIPET-GFCCVEGCSA-N
XLogP2.53
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one with MolForge

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Related Compounds

1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine
CID 23438151
2-(azetidin-1-ylmethyl)-5-bromopyridine
CID 105484340
2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]butanenitrile
CID 104797249
1-(aziridin-1-yl)-2-methylbutan-1-one
CID 131176339
5-bromo-2-(bromomethyl)pyridine;1-[(5-bromo-2-pyridinyl)methyl]-4-methylpiperazine
CID 158558565
3-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-methylpropan-1-one
CID 62668903
5-bromo-2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]pyrimidine
CID 133302563
(5-bromo-2-pyridinyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 62953905
[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 86955093
2-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
CID 104797626
5-bromo-2-[(4-fluoropiperidin-1-yl)methyl]pyridine
CID 164659359
[1-[(5-bromo-2-pyridinyl)methyl]piperidin-4-yl]methanol
CID 115622436

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one?
The IUPAC name of (2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one (CID 95338125) is (2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for (2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for (2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one is CC[C@@H](C)C(=O)N1CCN(Cc2ccc(Br)cn2)CC1.
What is the InChIKey of (2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one?
The InChIKey is AUNBNDQGYQIPET-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-3-12(2)15(20)19-8-6-18(7-9-19)11-14-5-4-13(16)10-17-14/h4-5,10,12H,3,6-9,11H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one?
(2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one has a molecular weight of 340.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 95338125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).