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

C20H27NO5 — CID 18202227

IUPAC[2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCCCCC(C)NC(=O)COC(=O)c1oc2ccccc2c1COC
InChIInChI=1S/C20H27NO5/c1-4-5-6-9-14(2)21-18(22)13-25-20(23)19-16(12-24-3)15-10-7-8-11-17(15)26-19/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3,(H,21,22)
InChIKeyRGZDUCRAZZJNQC-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.82
Rot. Bonds10

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

[2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 18202227) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is [2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
PubChem CID18202227
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name[2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
SMILESCCCCCC(C)NC(=O)COC(=O)c1oc2ccccc2c1COC
InChIInChI=1S/C20H27NO5/c1-4-5-6-9-14(2)21-18(22)13-25-20(23)19-16(12-24-3)15-10-7-8-11-17(15)26-19/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3,(H,21,22)
InChIKeyRGZDUCRAZZJNQC-UHFFFAOYSA-N
XLogP3.82
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.82
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-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18202221
[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-(3-methylbutylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550963
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550910
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 55525295
[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-(butylamino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2660980
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 6915550
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
CID 2647260
[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-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate (CID 18202227) is [2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is CCCCCC(C)NC(=O)COC(=O)c1oc2ccccc2c1COC.
What is the InChIKey of [2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
The InChIKey is RGZDUCRAZZJNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-4-5-6-9-14(2)21-18(22)13-25-20(23)19-16(12-24-3)15-10-7-8-11-17(15)26-19/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3,(H,21,22).
What are the key properties of [2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate?
[2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(heptan-2-ylamino)-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 18202227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).