(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C21H21BrN2O3 — CID 986583

IUPAC(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2oc3ccc(Br)cc3c2C)CC1
InChIInChI=1S/C21H21BrN2O3/c1-14-16-13-15(22)7-8-18(16)27-20(14)21(25)24-11-9-23(10-12-24)17-5-3-4-6-19(17)26-2/h3-8,13H,9-12H2,1-2H3
InChIKeyGXBFEBMKYXOUPH-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.47
Rot. Bonds3

About (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 986583) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID986583
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2oc3ccc(Br)cc3c2C)CC1
InChIInChI=1S/C21H21BrN2O3/c1-14-16-13-15(22)7-8-18(16)27-20(14)21(25)24-11-9-23(10-12-24)17-5-3-4-6-19(17)26-2/h3-8,13H,9-12H2,1-2H3
InChIKeyGXBFEBMKYXOUPH-UHFFFAOYSA-N
XLogP4.47
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 17012799
6-bromo-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]chromen-2-one
CID 1043849
[4-(2-fluorophenyl)piperazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 51155040
(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
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)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403347
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzo[f]chromen-3-one
CID 19132811
(2-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1049087
(2-bromo-4-methylfuro[3,2-b]pyrrol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 91958754
(2,4-dimethoxyphenyl)-[4-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 55904204

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 986583) is (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2oc3ccc(Br)cc3c2C)CC1.
What is the InChIKey of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is GXBFEBMKYXOUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-14-16-13-15(22)7-8-18(16)27-20(14)21(25)24-11-9-23(10-12-24)17-5-3-4-6-19(17)26-2/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 429.31 g/mol, XLogP of 4.47, 3 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-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 986583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).