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

C25H22N2O6 — CID 2415194

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
SMILESCc1cccc(C(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C25H22N2O6/c1-16-5-4-6-17(13-16)24(29)27-20-8-3-2-7-19(20)25(30)33-15-23(28)26-18-9-10-21-22(14-18)32-12-11-31-21/h2-10,13-14H,11-12,15H2,1H3,(H,26,28)(H,27,29)
InChIKeyYCLJPYVEPOLTHU-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.81
Rot. Bonds6

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

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate (PubChem CID 2415194) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
PubChem CID2415194
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
SMILESCc1cccc(C(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C25H22N2O6/c1-16-5-4-6-17(13-16)24(29)27-20-8-3-2-7-19(20)25(30)33-15-23(28)26-18-9-10-21-22(14-18)32-12-11-31-21/h2-10,13-14H,11-12,15H2,1H3,(H,26,28)(H,27,29)
InChIKeyYCLJPYVEPOLTHU-UHFFFAOYSA-N
XLogP3.81
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 2-benzamidobenzoate
CID 3493766
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7372998
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
CID 7982581
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363624
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7373054
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611502
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 31187385
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 2581774
[2-(3-methylbutylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
CID 7457283
2-chloroprop-2-enyl 2-[(3-methylbenzoyl)amino]benzoate
CID 46678769
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate
CID 16601012
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate
CID 42976841

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate (CID 2415194) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate is Cc1cccc(C(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate?
The InChIKey is YCLJPYVEPOLTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-16-5-4-6-17(13-16)24(29)27-20-8-3-2-7-19(20)25(30)33-15-23(28)26-18-9-10-21-22(14-18)32-12-11-31-21/h2-10,13-14H,11-12,15H2,1H3,(H,26,28)(H,27,29).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate has a molecular weight of 446.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]benzoate is sourced from PubChem (CID 2415194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).