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

C18H23NO5 — CID 2660980

IUPAC[2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1oc2ccccc2c1COCC
InChIInChI=1S/C18H23NO5/c1-3-5-10-19-16(20)12-23-18(21)17-14(11-22-4-2)13-8-6-7-9-15(13)24-17/h6-9H,3-5,10-12H2,1-2H3,(H,19,20)
InChIKeyMAEPVQNXZWDKIR-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.04
Rot. Bonds9

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

[2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 2660980) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID2660980
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1oc2ccccc2c1COCC
InChIInChI=1S/C18H23NO5/c1-3-5-10-19-16(20)12-23-18(21)17-14(11-22-4-2)13-8-6-7-9-15(13)24-17/h6-9H,3-5,10-12H2,1-2H3,(H,19,20)
InChIKeyMAEPVQNXZWDKIR-UHFFFAOYSA-N
XLogP3.04
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2-acetylhydrazinyl)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960844
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955032
[2-(tert-butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660979
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 7960865
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16519960
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 6915550
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 8526816
[2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550963
[2-oxo-2-(propylamino)ethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2666973
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660962
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551159
(4-methoxycarbonylphenyl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660302

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 2660980) is [2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCCCNC(=O)COC(=O)c1oc2ccccc2c1COCC.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is MAEPVQNXZWDKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-3-5-10-19-16(20)12-23-18(21)17-14(11-22-4-2)13-8-6-7-9-15(13)24-17/h6-9H,3-5,10-12H2,1-2H3,(H,19,20).
What are the key properties of [2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate?
[2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2660980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).