[4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone

C13H18BrN3O — CID 106754168

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CCN(CCBr)CC2)ccn1
InChIInChI=1S/C13H18BrN3O/c1-11-10-12(2-4-15-11)13(18)17-8-6-16(5-3-14)7-9-17/h2,4,10H,3,5-9H2,1H3
InChIKeyZFOSXSHCXXFFCJ-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.54
Rot. Bonds3

About [4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone

[4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone (PubChem CID 106754168) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone
PubChem CID106754168
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone
SMILESCc1cc(C(=O)N2CCN(CCBr)CC2)ccn1
InChIInChI=1S/C13H18BrN3O/c1-11-10-12(2-4-15-11)13(18)17-8-6-16(5-3-14)7-9-17/h2,4,10H,3,5-9H2,1H3
InChIKeyZFOSXSHCXXFFCJ-UHFFFAOYSA-N
XLogP1.54
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 106752588
[4-(2-bromoethyl)piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 80660633
(2-bromo-4-pyridinyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 103754389
[4-(2-bromoethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 80661118
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 80665931
[4-(2-bromoethyl)piperazin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81324659
[4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 80661218
[4-(2-bromoethyl)piperazin-1-yl]-(2-methylfuran-3-yl)methanone
CID 80660536
4-ethyl-1-(2-methylpyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 106752604
[4-(2-bromoethyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 80660248
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 107406591
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 80666361

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone (CID 106754168) is [4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone is Cc1cc(C(=O)N2CCN(CCBr)CC2)ccn1.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone?
The InChIKey is ZFOSXSHCXXFFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-11-10-12(2-4-15-11)13(18)17-8-6-16(5-3-14)7-9-17/h2,4,10H,3,5-9H2,1H3.
What are the key properties of [4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone has a molecular weight of 312.21 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)piperazin-1-yl]-(2-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 106754168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).