1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride

C26H28ClN3O2 — CID 24736258

IUPAC1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride
SMILESCOc1ccc(CN2CCN(Cc3cc4cc(-c5cccnc5)ccc4o3)CC2)cc1.Cl
InChIInChI=1S/C26H27N3O2.ClH/c1-30-24-7-4-20(5-8-24)18-28-11-13-29(14-12-28)19-25-16-23-15-21(6-9-26(23)31-25)22-3-2-10-27-17-22;/h2-10,15-17H,11-14,18-19H2,1H3;1H
InChIKeyYPZVOYBIGFLWJB-UHFFFAOYSA-N
MW449.98 g/mol
LogP5.24
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride

1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride (PubChem CID 24736258) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride
PubChem CID24736258
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride
SMILESCOc1ccc(CN2CCN(Cc3cc4cc(-c5cccnc5)ccc4o3)CC2)cc1.Cl
InChIInChI=1S/C26H27N3O2.ClH/c1-30-24-7-4-20(5-8-24)18-28-11-13-29(14-12-28)19-25-16-23-15-21(6-9-26(23)31-25)22-3-2-10-27-17-22;/h2-10,15-17H,11-14,18-19H2,1H3;1H
InChIKeyYPZVOYBIGFLWJB-UHFFFAOYSA-N
XLogP5.24
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methoxyphenyl)methyl]-4-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]piperazine
CID 24736116
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 24736188
1-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine
CID 24736268
1-[(4-methoxyphenyl)methyl]-4-pyridin-3-ylsulfonylpiperazine
CID 51079484
1-(3-chlorophenyl)-4-[(5-methoxy-1-benzofuran-2-yl)methyl]piperazine
CID 3067874
7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930307
1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane
CID 177488325
1-ethyl-4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazine
CID 24736185
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-(4-methoxyphenyl)-2-[4-[[5-(2-methoxyphenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone
CID 24736156
4-methoxy-2-[4-[(5-thiophen-3-yl-1-benzofuran-2-yl)methyl]piperazin-1-yl]pyrimidine;hydrochloride
CID 24736231
(4-methoxyphenyl)-[4-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 46958151

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride (CID 24736258) is 1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride is COc1ccc(CN2CCN(Cc3cc4cc(-c5cccnc5)ccc4o3)CC2)cc1.Cl.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride?
The InChIKey is YPZVOYBIGFLWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2.ClH/c1-30-24-7-4-20(5-8-24)18-28-11-13-29(14-12-28)19-25-16-23-15-21(6-9-26(23)31-25)22-3-2-10-27-17-22;/h2-10,15-17H,11-14,18-19H2,1H3;1H.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride?
1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride has a molecular weight of 449.98 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-[(5-pyridin-3-yl-1-benzofuran-2-yl)methyl]piperazine;hydrochloride is sourced from PubChem (CID 24736258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).