[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C19H18N2O6 — CID 2614981

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C19H18N2O6/c1-12(22)20-13-6-8-14(9-7-13)21-18(23)11-26-19(24)17-10-25-15-4-2-3-5-16(15)27-17/h2-9,17H,10-11H2,1H3,(H,20,22)(H,21,23)/t17-/m1/s1
InChIKeyKMDCXAOCEBFDED-QGZVFWFLSA-N
MW370.36 g/mol
LogP1.97
Rot. Bonds5

About [2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 2614981) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID2614981
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C19H18N2O6/c1-12(22)20-13-6-8-14(9-7-13)21-18(23)11-26-19(24)17-10-25-15-4-2-3-5-16(15)27-17/h2-9,17H,10-11H2,1H3,(H,20,22)(H,21,23)/t17-/m1/s1
InChIKeyKMDCXAOCEBFDED-QGZVFWFLSA-N
XLogP1.97
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614861
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7918894
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4203490
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 71823102
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406879
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4854546
[2-(4-butoxycarbonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861623
dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 2614581
[2-(2-acetylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614598
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614754
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614706
[2-(3-methylsulfanylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7862173

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 2614981) is [2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is KMDCXAOCEBFDED-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-12(22)20-13-6-8-14(9-7-13)21-18(23)11-26-19(24)17-10-25-15-4-2-3-5-16(15)27-17/h2-9,17H,10-11H2,1H3,(H,20,22)(H,21,23)/t17-/m1/s1.
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 370.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 2614981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).