[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate

C24H21NO6 — CID 2556486

IUPAC[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
SMILESCCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C24H21NO6/c1-2-28-19-11-7-6-10-18(19)25-23(26)22(16-8-4-3-5-9-16)31-24(27)17-12-13-20-21(14-17)30-15-29-20/h3-14,22H,2,15H2,1H3,(H,25,26)/t22-/m0/s1
InChIKeyYBTOYYRVRGCINX-QFIPXVFZSA-N
MW419.43 g/mol
LogP4.35
Rot. Bonds7

About [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate

[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2556486) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2556486
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
SMILESCCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C24H21NO6/c1-2-28-19-11-7-6-10-18(19)25-23(26)22(16-8-4-3-5-9-16)31-24(27)17-12-13-20-21(14-17)30-15-29-20/h3-14,22H,2,15H2,1H3,(H,25,26)/t22-/m0/s1
InChIKeyYBTOYYRVRGCINX-QFIPXVFZSA-N
XLogP4.35
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46624598
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537822
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7506876
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 2504162
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2646710
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-butoxybenzoate
CID 3259841
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7587707
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 18197155
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 30826254
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2465836
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 16534264
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2669887

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate (CID 2556486) is [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate is CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is YBTOYYRVRGCINX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21NO6/c1-2-28-19-11-7-6-10-18(19)25-23(26)22(16-8-4-3-5-9-16)31-24(27)17-12-13-20-21(14-17)30-15-29-20/h3-14,22H,2,15H2,1H3,(H,25,26)/t22-/m0/s1.
What are the key properties of [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate?
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 419.43 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2556486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).