[2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C27H27NO5 — CID 29198862

IUPAC[2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESO=C(COC(=O)Cc1ccc2c(c1)OCCO2)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO5/c29-26(19-33-27(30)18-20-11-12-24-25(17-20)32-16-15-31-24)28-14-13-23(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,17,23H,13-16,18-19H2,(H,28,29)
InChIKeyWZKWIMALRIKUSS-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.88
Rot. Bonds9

About [2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

[2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 29198862) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is [2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Name[2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID29198862
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name[2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESO=C(COC(=O)Cc1ccc2c(c1)OCCO2)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27NO5/c29-26(19-33-27(30)18-20-11-12-24-25(17-20)32-16-15-31-24)28-14-13-23(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,17,23H,13-16,18-19H2,(H,28,29)
InChIKeyWZKWIMALRIKUSS-UHFFFAOYSA-N
XLogP3.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654469
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2352568
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 4780735
[2-oxo-2-(2-phenylanilino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8635249
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655257
2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324018
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655103
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-phenoxyethyl)acetamide
CID 26903201
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8635247
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8655347
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 51606566
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782

Frequently Asked Questions

What is the IUPAC name of [2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of [2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 29198862) is [2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for [2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for [2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is O=C(COC(=O)Cc1ccc2c(c1)OCCO2)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is WZKWIMALRIKUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c29-26(19-33-27(30)18-20-11-12-24-25(17-20)32-16-15-31-24)28-14-13-23(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,17,23H,13-16,18-19H2,(H,28,29).
What are the key properties of [2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
[2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 445.52 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 29198862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).