(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride

C21H23BrClN3O2 — CID 52985233

IUPAC(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride
SMILESCc1c(C(=O)N2CCN(CCc3ccccn3)CC2)oc2ccc(Br)cc12.Cl
InChIInChI=1S/C21H22BrN3O2.ClH/c1-15-18-14-16(22)5-6-19(18)27-20(15)21(26)25-12-10-24(11-13-25)9-7-17-4-2-3-8-23-17;/h2-6,8,14H,7,9-13H2,1H3;1H
InChIKeyOVJQSIFZGMKZLP-UHFFFAOYSA-N
MW464.79 g/mol
LogP4.32
Rot. Bonds4

About (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride

(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 52985233) has the molecular formula C21H23BrClN3O2 and a molecular weight of 464.79 g/mol. Its IUPAC name is (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID52985233
Molecular FormulaC21H23BrClN3O2
Molecular Weight464.79 g/mol
Exact Mass463.07
IUPAC Name(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride
SMILESCc1c(C(=O)N2CCN(CCc3ccccn3)CC2)oc2ccc(Br)cc12.Cl
InChIInChI=1S/C21H22BrN3O2.ClH/c1-15-18-14-16(22)5-6-19(18)27-20(15)21(26)25-12-10-24(11-13-25)9-7-17-4-2-3-8-23-17;/h2-6,8,14H,7,9-13H2,1H3;1H
InChIKeyOVJQSIFZGMKZLP-UHFFFAOYSA-N
XLogP4.32
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.79
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 23739584
5-bromo-N,3-dimethyl-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 71888966
6,7-dimethyl-2-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]chromen-4-one
CID 39835663
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
CID 95751379
phenyl-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 2090123
2-[4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 60516779
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 95752295
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 986583
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112763030
tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 46513566
(5-bromo-3-methyl-1-benzofuran-2-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403347
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
CID 119662106

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride (CID 52985233) is (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride is Cc1c(C(=O)N2CCN(CCc3ccccn3)CC2)oc2ccc(Br)cc12.Cl.
What is the InChIKey of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is OVJQSIFZGMKZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2.ClH/c1-15-18-14-16(22)5-6-19(18)27-20(15)21(26)25-12-10-24(11-13-25)9-7-17-4-2-3-8-23-17;/h2-6,8,14H,7,9-13H2,1H3;1H.
What are the key properties of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride?
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 464.79 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 52985233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).