[2-(2-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

C21H20N2O6 — CID 9111326

IUPAC[2-(2-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCC(=O)Nc2ccccc2C(N)=O)oc2ccccc12
InChIInChI=1S/C21H20N2O6/c1-2-27-11-15-13-7-4-6-10-17(13)29-19(15)21(26)28-12-18(24)23-16-9-5-3-8-14(16)20(22)25/h3-10H,2,11-12H2,1H3,(H2,22,25)(H,23,24)
InChIKeyJSWWBRPNGVQODJ-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.86
Rot. Bonds8

About [2-(2-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate

[2-(2-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 9111326) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is [2-(2-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID9111326
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name[2-(2-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCOCc1c(C(=O)OCC(=O)Nc2ccccc2C(N)=O)oc2ccccc12
InChIInChI=1S/C21H20N2O6/c1-2-27-11-15-13-7-4-6-10-17(13)29-19(15)21(26)28-12-18(24)23-16-9-5-3-8-14(16)20(22)25/h3-10H,2,11-12H2,1H3,(H2,22,25)(H,23,24)
InChIKeyJSWWBRPNGVQODJ-UHFFFAOYSA-N
XLogP2.86
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 827855
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CID 1269690
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CID 1269693
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CID 660540
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CID 1193352
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CID 1480717
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CID 2091406
CID 2091406

Frequently Asked Questions

What is the IUPAC name of [2-(2-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(2-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 9111326) is [2-(2-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(2-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(2-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCOCc1c(C(=O)OCC(=O)Nc2ccccc2C(N)=O)oc2ccccc12.
What is the InChIKey of [2-(2-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is JSWWBRPNGVQODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-2-27-11-15-13-7-4-6-10-17(13)29-19(15)21(26)28-12-18(24)23-16-9-5-3-8-14(16)20(22)25/h3-10H,2,11-12H2,1H3,(H2,22,25)(H,23,24).
What are the key properties of [2-(2-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
[2-(2-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 9111326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).