[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate

C21H23FN2O5 — CID 16567332

IUPAC[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESCC(C)C(NC(=O)COC(=O)c1ccc(F)cc1N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23FN2O5/c1-12(2)20(13-3-6-17-18(9-13)28-8-7-27-17)24-19(25)11-29-21(26)15-5-4-14(22)10-16(15)23/h3-6,9-10,12,20H,7-8,11,23H2,1-2H3,(H,24,25)
InChIKeyQCEVEKZYGPZNCZ-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.85
Rot. Bonds6

About [2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate

[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate (PubChem CID 16567332) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is [2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
PubChem CID16567332
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESCC(C)C(NC(=O)COC(=O)c1ccc(F)cc1N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23FN2O5/c1-12(2)20(13-3-6-17-18(9-13)28-8-7-27-17)24-19(25)11-29-21(26)15-5-4-14(22)10-16(15)23/h3-6,9-10,12,20H,7-8,11,23H2,1-2H3,(H,24,25)
InChIKeyQCEVEKZYGPZNCZ-UHFFFAOYSA-N
XLogP2.85
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate with MolForge

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Related Compounds

[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200289
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198548
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644683
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197539
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 9079131
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 18192212
[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490841
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013844
[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 9198974
[2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197632
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] thiophene-3-carboxylate
CID 8645641
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228841

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The IUPAC name of [2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate (CID 16567332) is [2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate is CC(C)C(NC(=O)COC(=O)c1ccc(F)cc1N)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The InChIKey is QCEVEKZYGPZNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-12(2)20(13-3-6-17-18(9-13)28-8-7-27-17)24-19(25)11-29-21(26)15-5-4-14(22)10-16(15)23/h3-6,9-10,12,20H,7-8,11,23H2,1-2H3,(H,24,25).
What are the key properties of [2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate has a molecular weight of 402.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 16567332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).