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

C18H23BrN2O4 — CID 91958185

IUPAC[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(OCCOC)c3cc(Br)oc3c2)CC1
InChIInChI=1S/C18H23BrN2O4/c1-3-20-4-6-21(7-5-20)18(22)13-10-15(24-9-8-23-2)14-12-17(19)25-16(14)11-13/h10-12H,3-9H2,1-2H3
InChIKeyUDIKQQKRXOBAKA-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.00
Rot. Bonds6

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

[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 91958185) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID91958185
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Name[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(OCCOC)c3cc(Br)oc3c2)CC1
InChIInChI=1S/C18H23BrN2O4/c1-3-20-4-6-21(7-5-20)18(22)13-10-15(24-9-8-23-2)14-12-17(19)25-16(14)11-13/h10-12H,3-9H2,1-2H3
InChIKeyUDIKQQKRXOBAKA-UHFFFAOYSA-N
XLogP3.00
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.00
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-methylpiperazin-1-yl)methanone
CID 91958184
azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone
CID 91958193
ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate
CID 91958134
(2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone
CID 91958137
(4-ethylpiperazin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 4065244
(2-bromo-4-methoxy-1-benzofuran-6-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 91958123
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131
4-butoxy-3,5-dimethoxybenzoic acid;(4-butoxy-3,5-dimethoxyphenyl)-(4-ethylpiperazin-1-yl)methanone;1-ethylpiperazine
CID 158860158
2-bromo-4-methoxy-N-(1-methylpiperidin-4-yl)-1-benzofuran-6-carboxamide
CID 91958080
2-bromo-N-(3-ethoxypropyl)-4-methoxy-1-benzofuran-6-carboxamide
CID 91958115
(3-amino-5-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 81090979
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116506

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone (CID 91958185) is [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(OCCOC)c3cc(Br)oc3c2)CC1.
What is the InChIKey of [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is UDIKQQKRXOBAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-3-20-4-6-21(7-5-20)18(22)13-10-15(24-9-8-23-2)14-12-17(19)25-16(14)11-13/h10-12H,3-9H2,1-2H3.
What are the key properties of [2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone?
[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 411.30 g/mol, XLogP of 3.00, 6 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-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 91958185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).