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

C18H23NO5 — CID 7550963

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)NCCC(C)C)oc2ccccc12
InChIInChI=1S/C18H23NO5/c1-12(2)8-9-19-16(20)11-23-18(21)17-14(10-22-3)13-6-4-5-7-15(13)24-17/h4-7,12H,8-11H2,1-3H3,(H,19,20)
InChIKeyCJYUOIHKGWQWQZ-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.90
Rot. Bonds8

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

[2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 7550963) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID7550963
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)NCCC(C)C)oc2ccccc12
InChIInChI=1S/C18H23NO5/c1-12(2)8-9-19-16(20)11-23-18(21)17-14(10-22-3)13-6-4-5-7-15(13)24-17/h4-7,12H,8-11H2,1-3H3,(H,19,20)
InChIKeyCJYUOIHKGWQWQZ-UHFFFAOYSA-N
XLogP2.90
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8954537
[2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18202227
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7639028
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955032
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551159
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18202221
[2-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660980
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550910
[2-(3-methoxypropylamino)-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 8526816
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 55384609
[2-(4-ethylanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551748
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551102

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 7550963) is [2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is COCc1c(C(=O)OCC(=O)NCCC(C)C)oc2ccccc12.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is CJYUOIHKGWQWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-12(2)8-9-19-16(20)11-23-18(21)17-14(10-22-3)13-6-4-5-7-15(13)24-17/h4-7,12H,8-11H2,1-3H3,(H,19,20).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7550963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).