[2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C19H19NO5 — CID 4828825

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H19NO5/c1-12-3-4-13(2)15(9-12)20-18(21)11-25-19(22)14-5-6-16-17(10-14)24-8-7-23-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21)
InChIKeyAGCSUIRBTREREX-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.87
Rot. Bonds4

About [2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 4828825) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID4828825
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H19NO5/c1-12-3-4-13(2)15(9-12)20-18(21)11-25-19(22)14-5-6-16-17(10-14)24-8-7-23-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21)
InChIKeyAGCSUIRBTREREX-UHFFFAOYSA-N
XLogP2.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556975
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623763
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9479956
[2-(3-methylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 29481614
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580291
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628830
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3683273
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580362
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491185
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841697
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7679590

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 4828825) is [2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is Cc1ccc(C)c(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is AGCSUIRBTREREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-12-3-4-13(2)15(9-12)20-18(21)11-25-19(22)14-5-6-16-17(10-14)24-8-7-23-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 4828825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).