1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one

C17H22BrNO2 — CID 116563807

IUPAC1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one
SMILESO=C(CCC1CCCCN1)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C17H22BrNO2/c18-14-9-12-6-8-21-17(12)13(10-14)11-16(20)5-4-15-3-1-2-7-19-15/h9-10,15,19H,1-8,11H2
InChIKeyWQILMVUAIPFKBW-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.42
Rot. Bonds5

About 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one (PubChem CID 116563807) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one
PubChem CID116563807
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one
SMILESO=C(CCC1CCCCN1)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C17H22BrNO2/c18-14-9-12-6-8-21-17(12)13(10-14)11-16(20)5-4-15-3-1-2-7-19-15/h9-10,15,19H,1-8,11H2
InChIKeyWQILMVUAIPFKBW-UHFFFAOYSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-cyclohexylbutan-2-one
CID 115796653
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(oxan-2-yl)butan-2-one
CID 115796925
1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116582740
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-cycloheptylpropan-2-one
CID 115796676
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(cyclopropylamino)butan-2-one
CID 116559463
(2R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidine-2-carboxamide
CID 104914712
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-pyrrolidin-2-ylpropan-2-one
CID 116560871
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796953
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-morpholin-3-ylethanone
CID 116576444
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116576152
2-(6-bromo-3,4-dihydro-2H-chromen-8-yl)acetic acid
CID 83903491
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 104702727

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one (CID 116563807) is 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one is O=C(CCC1CCCCN1)Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one?
The InChIKey is WQILMVUAIPFKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c18-14-9-12-6-8-21-17(12)13(10-14)11-16(20)5-4-15-3-1-2-7-19-15/h9-10,15,19H,1-8,11H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one?
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one has a molecular weight of 352.27 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-piperidin-2-ylbutan-2-one is sourced from PubChem (CID 116563807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).