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

C23H21N3O7 — CID 2613749

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NCc1ccco1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21N3O7/c27-21(26-23(29)25-15-7-8-19-20(12-15)32-11-10-31-19)14-33-22(28)17-5-1-2-6-18(17)24-13-16-4-3-9-30-16/h1-9,12,24H,10-11,13-14H2,(H2,25,26,27,29)
InChIKeyXSSLNYNEDZBRRE-UHFFFAOYSA-N
MW451.44 g/mol
LogP3.17
Rot. Bonds7

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

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate (PubChem CID 2613749) has the molecular formula C23H21N3O7 and a molecular weight of 451.44 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
PubChem CID2613749
Molecular FormulaC23H21N3O7
Molecular Weight451.44 g/mol
Exact Mass451.14
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NCc1ccco1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H21N3O7/c27-21(26-23(29)25-15-7-8-19-20(12-15)32-11-10-31-19)14-33-22(28)17-5-1-2-6-18(17)24-13-16-4-3-9-30-16/h1-9,12,24H,10-11,13-14H2,(H2,25,26,27,29)
InChIKeyXSSLNYNEDZBRRE-UHFFFAOYSA-N
XLogP3.17
TPSA128.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 2613689
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 16505050
(2-anilino-2-oxoethyl) 2-(furan-2-ylmethylamino)benzoate
CID 2613781
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(furan-2-ylmethylamino)benzoate
CID 2613697
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]amino]benzamide
CID 16606582
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7150042
[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-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584668
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536566

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate (CID 2613749) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate is O=C(COC(=O)c1ccccc1NCc1ccco1)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
The InChIKey is XSSLNYNEDZBRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7/c27-21(26-23(29)25-15-7-8-19-20(12-15)32-11-10-31-19)14-33-22(28)17-5-1-2-6-18(17)24-13-16-4-3-9-30-16/h1-9,12,24H,10-11,13-14H2,(H2,25,26,27,29).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate has a molecular weight of 451.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate is sourced from PubChem (CID 2613749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).