ethyl 5-bromo-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate

C18H22BrN3O4 — CID 661372

IUPACethyl 5-bromo-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1NC(=O)CN1CCN(C)CC1
InChIInChI=1S/C18H22BrN3O4/c1-3-25-18(24)17-16(13-10-12(19)4-5-14(13)26-17)20-15(23)11-22-8-6-21(2)7-9-22/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,23)
InChIKeyWGXCYXOTZCPXPU-UHFFFAOYSA-N
MW424.30 g/mol
LogP2.56
Rot. Bonds5

About ethyl 5-bromo-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate

ethyl 5-bromo-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 661372) has the molecular formula C18H22BrN3O4 and a molecular weight of 424.30 g/mol. Its IUPAC name is ethyl 5-bromo-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate
PubChem CID661372
Molecular FormulaC18H22BrN3O4
Molecular Weight424.30 g/mol
Exact Mass423.08
IUPAC Nameethyl 5-bromo-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1NC(=O)CN1CCN(C)CC1
InChIInChI=1S/C18H22BrN3O4/c1-3-25-18(24)17-16(13-10-12(19)4-5-14(13)26-17)20-15(23)11-22-8-6-21(2)7-9-22/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,23)
InChIKeyWGXCYXOTZCPXPU-UHFFFAOYSA-N
XLogP2.56
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate (CID 661372) is ethyl 5-bromo-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(Br)cc2c1NC(=O)CN1CCN(C)CC1.
What is the InChIKey of ethyl 5-bromo-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate?
The InChIKey is WGXCYXOTZCPXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O4/c1-3-25-18(24)17-16(13-10-12(19)4-5-14(13)26-17)20-15(23)11-22-8-6-21(2)7-9-22/h4-5,10H,3,6-9,11H2,1-2H3,(H,20,23).
What are the key properties of ethyl 5-bromo-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate?
ethyl 5-bromo-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 424.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 661372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).