1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine

C16H22BrN3O — CID 66359879

IUPAC1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine
SMILESBrc1ccc2c(c1)CC(CN1CCN(C3CNC3)CC1)O2
InChIInChI=1S/C16H22BrN3O/c17-13-1-2-16-12(7-13)8-15(21-16)11-19-3-5-20(6-4-19)14-9-18-10-14/h1-2,7,14-15,18H,3-6,8-11H2
InChIKeyPKQUIGXDEKHWOJ-UHFFFAOYSA-N
MW352.28 g/mol
LogP1.34
Rot. Bonds3

About 1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine

1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine (PubChem CID 66359879) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine
PubChem CID66359879
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine
SMILESBrc1ccc2c(c1)CC(CN1CCN(C3CNC3)CC1)O2
InChIInChI=1S/C16H22BrN3O/c17-13-1-2-16-12(7-13)8-15(21-16)11-19-3-5-20(6-4-19)14-9-18-10-14/h1-2,7,14-15,18H,3-6,8-11H2
InChIKeyPKQUIGXDEKHWOJ-UHFFFAOYSA-N
XLogP1.34
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine?
The IUPAC name of 1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine (CID 66359879) is 1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine.
What is the SMILES notation for 1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine?
The canonical SMILES for 1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine is Brc1ccc2c(c1)CC(CN1CCN(C3CNC3)CC1)O2.
What is the InChIKey of 1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine?
The InChIKey is PKQUIGXDEKHWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c17-13-1-2-16-12(7-13)8-15(21-16)11-19-3-5-20(6-4-19)14-9-18-10-14/h1-2,7,14-15,18H,3-6,8-11H2.
What are the key properties of 1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine?
1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine has a molecular weight of 352.28 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine is sourced from PubChem (CID 66359879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).