[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate

C22H21NO6 — CID 8747092

IUPAC[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)C1=Cc2ccccc2OC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H21NO6/c1-14(15-6-7-19-20(11-15)27-9-8-26-19)23-21(24)13-29-22(25)17-10-16-4-2-3-5-18(16)28-12-17/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyXEGHKZIAAGQPED-AWEZNQCLSA-N
MW395.41 g/mol
LogP2.65
Rot. Bonds5

About [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate

[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate (PubChem CID 8747092) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate
PubChem CID8747092
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)C1=Cc2ccccc2OC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H21NO6/c1-14(15-6-7-19-20(11-15)27-9-8-26-19)23-21(24)13-29-22(25)17-10-16-4-2-3-5-18(16)28-12-17/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyXEGHKZIAAGQPED-AWEZNQCLSA-N
XLogP2.65
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate with MolForge

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Related Compounds

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747153
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 46609804
[2-(methylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742887
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16558889
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate
CID 8748961
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 9459171
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 43026214
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414252
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 92540665
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878577
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666477
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethoxyacetamide
CID 95358538

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate (CID 8747092) is [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate is C[C@H](NC(=O)COC(=O)C1=Cc2ccccc2OC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate?
The InChIKey is XEGHKZIAAGQPED-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21NO6/c1-14(15-6-7-19-20(11-15)27-9-8-26-19)23-21(24)13-29-22(25)17-10-16-4-2-3-5-18(16)28-12-17/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,23,24)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate?
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 8747092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).