[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

C20H23NO5 — CID 18202231

IUPAC[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESC#CC(CC)(CC)NC(=O)COC(=O)c1oc2ccccc2c1COC
InChIInChI=1S/C20H23NO5/c1-5-20(6-2,7-3)21-17(22)13-25-19(23)18-15(12-24-4)14-10-8-9-11-16(14)26-18/h1,8-11H,6-7,12-13H2,2-4H3,(H,21,22)
InChIKeyNCNSUCLYFGLWIS-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.04
Rot. Bonds8

About [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate

[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 18202231) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID18202231
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESC#CC(CC)(CC)NC(=O)COC(=O)c1oc2ccccc2c1COC
InChIInChI=1S/C20H23NO5/c1-5-20(6-2,7-3)21-17(22)13-25-19(23)18-15(12-24-4)14-10-8-9-11-16(14)26-18/h1,8-11H,6-7,12-13H2,2-4H3,(H,21,22)
InChIKeyNCNSUCLYFGLWIS-UHFFFAOYSA-N
XLogP3.04
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551159
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7639028
[2-(tert-butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660979
[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-(4-cyanoanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7552891
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8955032
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18202221
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551102
[2-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550963
[2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18202227
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551661

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 18202231) is [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is C#CC(CC)(CC)NC(=O)COC(=O)c1oc2ccccc2c1COC.
What is the InChIKey of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is NCNSUCLYFGLWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-5-20(6-2,7-3)21-17(22)13-25-19(23)18-15(12-24-4)14-10-8-9-11-16(14)26-18/h1,8-11H,6-7,12-13H2,2-4H3,(H,21,22).
What are the key properties of [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 18202231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).