[2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C18H22N2O6 — CID 8955032

IUPAC[2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCCCNC(=O)NC(=O)COC(=O)c1oc2ccccc2c1COC
InChIInChI=1S/C18H22N2O6/c1-3-4-9-19-18(23)20-15(21)11-25-17(22)16-13(10-24-2)12-7-5-6-8-14(12)26-16/h5-8H,3-4,9-11H2,1-2H3,(H2,19,20,21,23)
InChIKeyAYCCAMPDHKYJPR-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.36
Rot. Bonds8

About [2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 8955032) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is [2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID8955032
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name[2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCCCNC(=O)NC(=O)COC(=O)c1oc2ccccc2c1COC
InChIInChI=1S/C18H22N2O6/c1-3-4-9-19-18(23)20-15(21)11-25-17(22)16-13(10-24-2)12-7-5-6-8-14(12)26-16/h5-8H,3-4,9-11H2,1-2H3,(H2,19,20,21,23)
InChIKeyAYCCAMPDHKYJPR-UHFFFAOYSA-N
XLogP2.36
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 55384609
[2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660980
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551159
[2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18202227
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 18080929
[2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550963
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2648017
[2-(4-ethylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551748
[2-(2,6-diethylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551712
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8954537
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7639028
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 8526816

Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 8955032) is [2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is CCCCNC(=O)NC(=O)COC(=O)c1oc2ccccc2c1COC.
What is the InChIKey of [2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is AYCCAMPDHKYJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-3-4-9-19-18(23)20-15(21)11-25-17(22)16-13(10-24-2)12-7-5-6-8-14(12)26-16/h5-8H,3-4,9-11H2,1-2H3,(H2,19,20,21,23).
What are the key properties of [2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8955032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).