2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone

C21H20BrN3O2 — CID 100644833

IUPAC2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone
SMILESO=C(COc1ccccc1Cc1ccccc1)N1CCn2c(Br)cnc2C1
InChIInChI=1S/C21H20BrN3O2/c22-19-13-23-20-14-24(10-11-25(19)20)21(26)15-27-18-9-5-4-8-17(18)12-16-6-2-1-3-7-16/h1-9,13H,10-12,14-15H2
InChIKeySQYGRXKJDDPZNX-UHFFFAOYSA-N
MW426.31 g/mol
LogP3.66
Rot. Bonds5

About 2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone

2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone (PubChem CID 100644833) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is 2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone.

Molecular Properties

Compound Name2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone
PubChem CID100644833
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone
SMILESO=C(COc1ccccc1Cc1ccccc1)N1CCn2c(Br)cnc2C1
InChIInChI=1S/C21H20BrN3O2/c22-19-13-23-20-14-24(10-11-25(19)20)21(26)15-27-18-9-5-4-8-17(18)12-16-6-2-1-3-7-16/h1-9,13H,10-12,14-15H2
InChIKeySQYGRXKJDDPZNX-UHFFFAOYSA-N
XLogP3.66
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(2-benzylphenoxy)ethanone
CID 78767258
2-(2-benzylphenoxy)-1-pyrrolidin-1-ylethanone
CID 78760780
2-(2-benzylphenoxy)-1-(4-methylidenepiperidin-1-yl)ethanone
CID 56570370
1-(4-benzoylpiperazin-1-yl)-2-(2-benzylphenoxy)ethanone
CID 7936761
2-[4-[2-(2-benzylphenoxy)acetyl]piperazin-1-yl]-N-methylacetamide
CID 60529408
methyl 1-[2-(2-benzylphenoxy)acetyl]piperidine-4-carboxylate
CID 8922558
2-(2-benzylphenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 110878366
2-(2-benzylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 26001928
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-benzylphenoxy)ethanone
CID 124611231
2-(2-benzylphenoxy)-N-methylacetamide
CID 7661700
1-(4-benzylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 2476156
2-(2-benzylphenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 17430734

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone?
The IUPAC name of 2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone (CID 100644833) is 2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone.
What is the SMILES notation for 2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone?
The canonical SMILES for 2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone is O=C(COc1ccccc1Cc1ccccc1)N1CCn2c(Br)cnc2C1.
What is the InChIKey of 2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone?
The InChIKey is SQYGRXKJDDPZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c22-19-13-23-20-14-24(10-11-25(19)20)21(26)15-27-18-9-5-4-8-17(18)12-16-6-2-1-3-7-16/h1-9,13H,10-12,14-15H2.
What are the key properties of 2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone?
2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone has a molecular weight of 426.31 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylphenoxy)-1-(3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone is sourced from PubChem (CID 100644833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).