[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate

C22H20N2O6 — CID 2613689

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NCc1ccco1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20N2O6/c25-21(24-15-7-8-19-20(12-15)29-11-10-28-19)14-30-22(26)17-5-1-2-6-18(17)23-13-16-4-3-9-27-16/h1-9,12,23H,10-11,13-14H2,(H,24,25)
InChIKeyKJWCWVXASAINDW-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.46
Rot. Bonds7

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate (PubChem CID 2613689) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
PubChem CID2613689
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NCc1ccco1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20N2O6/c25-21(24-15-7-8-19-20(12-15)29-11-10-28-19)14-30-22(26)17-5-1-2-6-18(17)23-13-16-4-3-9-27-16/h1-9,12,23H,10-11,13-14H2,(H,24,25)
InChIKeyKJWCWVXASAINDW-UHFFFAOYSA-N
XLogP3.46
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate with MolForge

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 16505050
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 2613749
(2-anilino-2-oxoethyl) 2-(furan-2-ylmethylamino)benzoate
CID 2613781
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7372998
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7224212
[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 4840922
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7150083
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7150042
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7373054
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 31187385
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7224219
methyl 3-[[2-[2-(furan-2-ylmethylamino)benzoyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55465471

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate (CID 2613689) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate is O=C(COC(=O)c1ccccc1NCc1ccco1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
The InChIKey is KJWCWVXASAINDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c25-21(24-15-7-8-19-20(12-15)29-11-10-28-19)14-30-22(26)17-5-1-2-6-18(17)23-13-16-4-3-9-27-16/h1-9,12,23H,10-11,13-14H2,(H,24,25).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate has a molecular weight of 408.41 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate is sourced from PubChem (CID 2613689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).