1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride

C18H21BrClN3O — CID 120910164

IUPAC1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
SMILESBrc1cc2c(c(CN3CCNCC3c3ccncc3)c1)OCC2.Cl
InChIInChI=1S/C18H20BrN3O.ClH/c19-16-9-14-3-8-23-18(14)15(10-16)12-22-7-6-21-11-17(22)13-1-4-20-5-2-13;/h1-2,4-5,9-10,17,21H,3,6-8,11-12H2;1H
InChIKeyCOWQFJZXCUQPIX-UHFFFAOYSA-N
MW410.74 g/mol
LogP3.35
Rot. Bonds3

About 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride (PubChem CID 120910164) has the molecular formula C18H21BrClN3O and a molecular weight of 410.74 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
PubChem CID120910164
Molecular FormulaC18H21BrClN3O
Molecular Weight410.74 g/mol
Exact Mass409.06
IUPAC Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
SMILESBrc1cc2c(c(CN3CCNCC3c3ccncc3)c1)OCC2.Cl
InChIInChI=1S/C18H20BrN3O.ClH/c19-16-9-14-3-8-23-18(14)15(10-16)12-22-7-6-21-11-17(22)13-1-4-20-5-2-13;/h1-2,4-5,9-10,17,21H,3,6-8,11-12H2;1H
InChIKeyCOWQFJZXCUQPIX-UHFFFAOYSA-N
XLogP3.35
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.74
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride with MolForge

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910228
1-[(2-bromophenyl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910651
1-[(5-bromothiophen-2-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910009
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910473
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120912449
1-[(2,3-dichlorophenyl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910755
1-[(3,5-dimethylphenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910126
1-(1-benzofuran-3-ylmethyl)-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910679
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 120906008
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]imidazolidin-2-one
CID 113443055
1-[(4-methoxy-3,5-dimethylphenyl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120909955
1-[(3-chloro-2-fluorophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120909906

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride?
The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride (CID 120910164) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride?
The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride is Brc1cc2c(c(CN3CCNCC3c3ccncc3)c1)OCC2.Cl.
What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride?
The InChIKey is COWQFJZXCUQPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O.ClH/c19-16-9-14-3-8-23-18(14)15(10-16)12-22-7-6-21-11-17(22)13-1-4-20-5-2-13;/h1-2,4-5,9-10,17,21H,3,6-8,11-12H2;1H.
What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride?
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride has a molecular weight of 410.74 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride is sourced from PubChem (CID 120910164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).