[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate

C24H21NO5 — CID 2364063

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate
SMILESO=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21NO5/c26-23(25-19-11-12-21-22(13-19)30-16-29-21)15-28-24(27)14-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,20H,14-16H2,(H,25,26)
InChIKeySVQCPIOXCCWJLJ-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.12
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate (PubChem CID 2364063) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate
PubChem CID2364063
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate
SMILESO=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21NO5/c26-23(25-19-11-12-21-22(13-19)30-16-29-21)15-28-24(27)14-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,20H,14-16H2,(H,25,26)
InChIKeySVQCPIOXCCWJLJ-UHFFFAOYSA-N
XLogP4.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132896
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 8523990
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate
CID 4159737
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate
CID 7795335
(2-anilino-2-oxoethyl) 3,3-diphenylpropanoate
CID 7795395
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655257
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525047
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608733
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7373054
[2-(4-bromoanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2335001
[2-(4-methylanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 4847422

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate (CID 2364063) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate is O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate?
The InChIKey is SVQCPIOXCCWJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c26-23(25-19-11-12-21-22(13-19)30-16-29-21)15-28-24(27)14-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13,20H,14-16H2,(H,25,26).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate has a molecular weight of 403.43 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate is sourced from PubChem (CID 2364063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).