[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C21H23NO6 — CID 46624598

IUPAC[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H23NO6/c1-3-25-17-8-5-4-7-16(17)22-20(23)14(2)28-21(24)15-9-10-18-19(13-15)27-12-6-11-26-18/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3,(H,22,23)
InChIKeyKMJAAZOPECUHBX-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.43
Rot. Bonds6

About [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 46624598) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID46624598
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H23NO6/c1-3-25-17-8-5-4-7-16(17)22-20(23)14(2)28-21(24)15-9-10-18-19(13-15)27-12-6-11-26-18/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3,(H,22,23)
InChIKeyKMJAAZOPECUHBX-UHFFFAOYSA-N
XLogP3.43
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate with MolForge

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Related Compounds

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417250
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8995275
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46811447
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2556486
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580103
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4103293
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903467
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820178
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012509
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 42883794
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-(piperidin-1-ylmethyl)benzoate
CID 27110204
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383460

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 46624598) is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is CCOc1ccccc1NC(=O)C(C)OC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is KMJAAZOPECUHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-3-25-17-8-5-4-7-16(17)22-20(23)14(2)28-21(24)15-9-10-18-19(13-15)27-12-6-11-26-18/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3,(H,22,23).
What are the key properties of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 46624598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).