[2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C22H23NO6 — CID 8526816

IUPAC[2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCCCNC(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1
InChIInChI=1S/C22H23NO6/c1-26-13-7-12-23-20(24)15-28-22(25)21-18(14-27-16-8-3-2-4-9-16)17-10-5-6-11-19(17)29-21/h2-6,8-11H,7,12-15H2,1H3,(H,23,24)
InChIKeyDQQMRBIEEYIKOR-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.32
Rot. Bonds10

About [2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

[2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 8526816) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID8526816
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCCCNC(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1
InChIInChI=1S/C22H23NO6/c1-26-13-7-12-23-20(24)15-28-22(25)21-18(14-27-16-8-3-2-4-9-16)17-10-5-6-11-19(17)29-21/h2-6,8-11H,7,12-15H2,1H3,(H,23,24)
InChIKeyDQQMRBIEEYIKOR-UHFFFAOYSA-N
XLogP3.32
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2647260
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2648017
[2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660980
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8954537
[2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550963
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 4783374
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955032
N-[3-(methylamino)propyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 119430694
(5-methoxycarbonylfuran-2-yl)methyl 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 7903992
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 34772261
N,N-bis(2-methoxyethyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 36840872
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7639028

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 8526816) is [2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is COCCCNC(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1.
What is the InChIKey of [2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is DQQMRBIEEYIKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-26-13-7-12-23-20(24)15-28-22(25)21-18(14-27-16-8-3-2-4-9-16)17-10-5-6-11-19(17)29-21/h2-6,8-11H,7,12-15H2,1H3,(H,23,24).
What are the key properties of [2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8526816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).