ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate

C17H19BrN2O5 — CID 91958134

IUPACethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(OC)c3cc(Br)oc3c2)CC1
InChIInChI=1S/C17H19BrN2O5/c1-3-24-17(22)20-6-4-19(5-7-20)16(21)11-8-13(23-2)12-10-15(18)25-14(12)9-11/h8-10H,3-7H2,1-2H3
InChIKeyXFLYMOHDYBLZDV-UHFFFAOYSA-N
MW411.25 g/mol
LogP3.12
Rot. Bonds3

About ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate

ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate (PubChem CID 91958134) has the molecular formula C17H19BrN2O5 and a molecular weight of 411.25 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate
PubChem CID91958134
Molecular FormulaC17H19BrN2O5
Molecular Weight411.25 g/mol
Exact Mass410.05
IUPAC Nameethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(OC)c3cc(Br)oc3c2)CC1
InChIInChI=1S/C17H19BrN2O5/c1-3-24-17(22)20-6-4-19(5-7-20)16(21)11-8-13(23-2)12-10-15(18)25-14(12)9-11/h8-10H,3-7H2,1-2H3
InChIKeyXFLYMOHDYBLZDV-UHFFFAOYSA-N
XLogP3.12
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-bromo-4-methoxy-1-benzofuran-6-yl)-pyrrolidin-1-ylmethanone
CID 91958137
[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-ethylpiperazin-1-yl)methanone
CID 91958185
[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 91958184
(2-bromo-4-methoxy-1-benzofuran-6-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 91958123
azepan-1-yl-[2-bromo-4-(2-methoxyethoxy)-1-benzofuran-6-yl]methanone
CID 91958193
ethyl 4-[3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate
CID 16573483
ethyl [4-[4-(3,4,5-trimethoxybenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108929525
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-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400084
tert-butyl 4-(4-bromo-3,5-dimethoxybenzoyl)piperazine-1-carboxylate
CID 31517536
[4-(6-ethoxypyridazin-3-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16883464

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate (CID 91958134) is ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(OC)c3cc(Br)oc3c2)CC1.
What is the InChIKey of ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate?
The InChIKey is XFLYMOHDYBLZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O5/c1-3-24-17(22)20-6-4-19(5-7-20)16(21)11-8-13(23-2)12-10-15(18)25-14(12)9-11/h8-10H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate?
ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate has a molecular weight of 411.25 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromo-4-methoxy-1-benzofuran-6-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 91958134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).