1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone

C17H20BrNO2 — CID 114425694

IUPAC1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone
SMILESCCC1CCNC(CC(=O)c2cc3cc(Br)ccc3o2)C1
InChIInChI=1S/C17H20BrNO2/c1-2-11-5-6-19-14(7-11)10-15(20)17-9-12-8-13(18)3-4-16(12)21-17/h3-4,8-9,11,14,19H,2,5-7,10H2,1H3
InChIKeyAOEOOOMVBBRHFZ-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.55
Rot. Bonds4

About 1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone

1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone (PubChem CID 114425694) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone
PubChem CID114425694
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone
SMILESCCC1CCNC(CC(=O)c2cc3cc(Br)ccc3o2)C1
InChIInChI=1S/C17H20BrNO2/c1-2-11-5-6-19-14(7-11)10-15(20)17-9-12-8-13(18)3-4-16(12)21-17/h3-4,8-9,11,14,19H,2,5-7,10H2,1H3
InChIKeyAOEOOOMVBBRHFZ-UHFFFAOYSA-N
XLogP4.55
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone?
The IUPAC name of 1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone (CID 114425694) is 1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone?
The canonical SMILES for 1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone is CCC1CCNC(CC(=O)c2cc3cc(Br)ccc3o2)C1.
What is the InChIKey of 1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone?
The InChIKey is AOEOOOMVBBRHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-2-11-5-6-19-14(7-11)10-15(20)17-9-12-8-13(18)3-4-16(12)21-17/h3-4,8-9,11,14,19H,2,5-7,10H2,1H3.
What are the key properties of 1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone?
1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone has a molecular weight of 350.26 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-benzofuran-2-yl)-2-(4-ethylpiperidin-2-yl)ethanone is sourced from PubChem (CID 114425694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).