[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

C22H21NO7 — CID 9456943

IUPAC[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESC[C@@H](NC(=O)COC(=O)Cc1coc2cc(O)ccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H21NO7/c1-13(14-2-5-18-20(8-14)28-7-6-27-18)23-21(25)12-30-22(26)9-15-11-29-19-10-16(24)3-4-17(15)19/h2-5,8,10-11,13,24H,6-7,9,12H2,1H3,(H,23,25)/t13-/m1/s1
InChIKeyXNSSVHARTQONIG-CYBMUJFWSA-N
MW411.41 g/mol
LogP2.87
Rot. Bonds6

About [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (PubChem CID 9456943) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
PubChem CID9456943
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESC[C@@H](NC(=O)COC(=O)Cc1coc2cc(O)ccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H21NO7/c1-13(14-2-5-18-20(8-14)28-7-6-27-18)23-21(25)12-30-22(26)9-15-11-29-19-10-16(24)3-4-17(15)19/h2-5,8,10-11,13,24H,6-7,9,12H2,1H3,(H,23,25)/t13-/m1/s1
InChIKeyXNSSVHARTQONIG-CYBMUJFWSA-N
XLogP2.87
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8952946
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 9116010
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414762
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 9456977
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667457
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethoxyacetamide
CID 95358538
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8611881
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251987
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 42956413
(2-anilino-2-oxoethyl) 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807183
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 43026289

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (CID 9456943) is [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is C[C@@H](NC(=O)COC(=O)Cc1coc2cc(O)ccc12)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The InChIKey is XNSSVHARTQONIG-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21NO7/c1-13(14-2-5-18-20(8-14)28-7-6-27-18)23-21(25)12-30-22(26)9-15-11-29-19-10-16(24)3-4-17(15)19/h2-5,8,10-11,13,24H,6-7,9,12H2,1H3,(H,23,25)/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate has a molecular weight of 411.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 9456943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).