ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate

C19H23BrN2O4 — CID 566805

IUPACethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1NC(=O)CCN1CCCCC1
InChIInChI=1S/C19H23BrN2O4/c1-2-25-19(24)18-17(14-12-13(20)6-7-15(14)26-18)21-16(23)8-11-22-9-4-3-5-10-22/h6-7,12H,2-5,8-11H2,1H3,(H,21,23)
InChIKeyNPZSEMPUBXFUKD-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.19
Rot. Bonds6

About ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate

ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate (PubChem CID 566805) has the molecular formula C19H23BrN2O4 and a molecular weight of 423.31 g/mol. Its IUPAC name is ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate
PubChem CID566805
Molecular FormulaC19H23BrN2O4
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC Nameethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(Br)cc2c1NC(=O)CCN1CCCCC1
InChIInChI=1S/C19H23BrN2O4/c1-2-25-19(24)18-17(14-12-13(20)6-7-15(14)26-18)21-16(23)8-11-22-9-4-3-5-10-22/h6-7,12H,2-5,8-11H2,1H3,(H,21,23)
InChIKeyNPZSEMPUBXFUKD-UHFFFAOYSA-N
XLogP4.19
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
ethyl 5-chloro-3-[(2-piperidin-1-ylacetyl)amino]-1-benzofuran-2-carboxylate
CID 1281686
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
N-[5-bromo-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-2-pyrrolidin-1-ylacetamide
CID 1254089
ethyl 5-methoxy-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1-benzofuran-2-carboxylate
CID 1283491
ethyl 5-bromo-3-[3-(3-methylpiperidin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3435433
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-1-benzofuran-2-carboxylate
CID 568026
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3958589
ethyl 1-[3-(4-bromoanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 1149589
3-piperidin-1-yl-N-(2,4,6-trimethylphenyl)propanamide
CID 683819
2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate
CID 68983682
N-(3,5-dimethylphenyl)-3-piperidin-1-ylpropanamide
CID 771509

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate (CID 566805) is ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(Br)cc2c1NC(=O)CCN1CCCCC1.
What is the InChIKey of ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate?
The InChIKey is NPZSEMPUBXFUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O4/c1-2-25-19(24)18-17(14-12-13(20)6-7-15(14)26-18)21-16(23)8-11-22-9-4-3-5-10-22/h6-7,12H,2-5,8-11H2,1H3,(H,21,23).
What are the key properties of ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate?
ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate has a molecular weight of 423.31 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 566805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).