[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone

C17H21BrN2O4 — CID 91958184

IUPAC[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOCCOc1cc(C(=O)N2CCN(C)CC2)cc2oc(Br)cc12
InChIInChI=1S/C17H21BrN2O4/c1-19-3-5-20(6-4-19)17(21)12-9-14(23-8-7-22-2)13-11-16(18)24-15(13)10-12/h9-11H,3-8H2,1-2H3
InChIKeyMRUJPJBOHQZCFP-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.61
Rot. Bonds5

About [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone

[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 91958184) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID91958184
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOCCOc1cc(C(=O)N2CCN(C)CC2)cc2oc(Br)cc12
InChIInChI=1S/C17H21BrN2O4/c1-19-3-5-20(6-4-19)17(21)12-9-14(23-8-7-22-2)13-11-16(18)24-15(13)10-12/h9-11H,3-8H2,1-2H3
InChIKeyMRUJPJBOHQZCFP-UHFFFAOYSA-N
XLogP2.61
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone
CID 91958185
azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone
CID 91958193
2-bromo-4-(2-methoxyethoxy)-N-(1-methylpiperidin-4-yl)-1-benzofuran-6-carboxamide
CID 91958157
(2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone
CID 91958137
ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate
CID 91958134
(2-bromo-4-methoxy-1-benzofuran-6-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 91958123
2-bromo-4-methoxy-N-(1-methylpiperidin-4-yl)-1-benzofuran-6-carboxamide
CID 91958080
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
azepan-1-yl-[2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]methanone
CID 91958893
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759581
[2-bromo-4-(2-methoxyethyl)furo[3,2-b]pyrrol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 91958848
(4-ethylpiperazin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 4065244

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 91958184) is [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone is COCCOc1cc(C(=O)N2CCN(C)CC2)cc2oc(Br)cc12.
What is the InChIKey of [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MRUJPJBOHQZCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-19-3-5-20(6-4-19)17(21)12-9-14(23-8-7-22-2)13-11-16(18)24-15(13)10-12/h9-11H,3-8H2,1-2H3.
What are the key properties of [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone?
[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 397.27 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 91958184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).