[3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone

C12H18BrN3O — CID 103512097

IUPAC[3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)N1CCCC(CCBr)C1
InChIInChI=1S/C12H18BrN3O/c1-15-9-14-7-11(15)12(17)16-6-2-3-10(8-16)4-5-13/h7,9-10H,2-6,8H2,1H3
InChIKeyAZMDIMSQNGGGAQ-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.06
Rot. Bonds3

About [3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone

[3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone (PubChem CID 103512097) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is [3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
PubChem CID103512097
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name[3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESCn1cncc1C(=O)N1CCCC(CCBr)C1
InChIInChI=1S/C12H18BrN3O/c1-15-9-14-7-11(15)12(17)16-6-2-3-10(8-16)4-5-13/h7,9-10H,2-6,8H2,1H3
InChIKeyAZMDIMSQNGGGAQ-UHFFFAOYSA-N
XLogP2.06
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.06
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

[3-(aminomethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103510238
[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 56868776
(3-bromopiperidin-1-yl)-(3-methylimidazol-4-yl)methanone
CID 103512083
[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 56874856
(3-methylimidazol-4-yl)-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 119035642
[(3R)-3-aminopyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103511639
(3-methylimidazol-4-yl)-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methanone
CID 56867190
[3-(ethylamino)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103510154
ethyl 1-(3-methylimidazole-4-carbonyl)piperidine-3-carboxylate
CID 103511701
[3-(2-bromoethyl)piperidin-1-yl]-(1-methyl-5-nitropyrrol-2-yl)methanone
CID 80670170
[3-(aminomethyl)azetidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103512267
[(4R)-4-tert-butylazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 125143151

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone?
The IUPAC name of [3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone (CID 103512097) is [3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone.
What is the SMILES notation for [3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone?
The canonical SMILES for [3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone is Cn1cncc1C(=O)N1CCCC(CCBr)C1.
What is the InChIKey of [3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone?
The InChIKey is AZMDIMSQNGGGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-15-9-14-7-11(15)12(17)16-6-2-3-10(8-16)4-5-13/h7,9-10H,2-6,8H2,1H3.
What are the key properties of [3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone?
[3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone has a molecular weight of 300.20 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromoethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 103512097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).