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

C15H19BrN2O3 — CID 135128482

IUPAC1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(CC2Cc3cc(Br)ccc3O2)CC1
InChIInChI=1S/C15H19BrN2O3/c16-12-1-2-14-11(7-12)8-13(21-14)9-17-3-5-18(6-4-17)15(20)10-19/h1-2,7,13,19H,3-6,8-10H2
InChIKeyXPDJYSLRLMITHR-UHFFFAOYSA-N
MW355.23 g/mol
LogP0.89
Rot. Bonds3

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

1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 135128482) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID135128482
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(CC2Cc3cc(Br)ccc3O2)CC1
InChIInChI=1S/C15H19BrN2O3/c16-12-1-2-14-11(7-12)8-13(21-14)9-17-3-5-18(6-4-17)15(20)10-19/h1-2,7,13,19H,3-6,8-10H2
InChIKeyXPDJYSLRLMITHR-UHFFFAOYSA-N
XLogP0.89
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone with MolForge

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Related Compounds

1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrolidine-3,4-diol
CID 106672365
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azetidine-3-carboxylic acid
CID 66360634
1-(azetidin-3-yl)-4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazine
CID 66359879
[(2R)-5-bromo-2,3-dihydro-1-benzofuran-2-yl]methanol
CID 86326706
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-methylpyrrolidin-3-amine
CID 115300607
1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785203
[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]azepan-2-yl]methanol
CID 116637752
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butanoic acid
CID 105352678
(4aS,7aS)-6-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682957
[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol
CID 66361064
(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 86722810
4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methoxy]benzoic acid
CID 66359974

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone (CID 135128482) is 1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCN(CC2Cc3cc(Br)ccc3O2)CC1.
What is the InChIKey of 1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is XPDJYSLRLMITHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c16-12-1-2-14-11(7-12)8-13(21-14)9-17-3-5-18(6-4-17)15(20)10-19/h1-2,7,13,19H,3-6,8-10H2.
What are the key properties of 1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 355.23 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 135128482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).