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

C25H23NO5 — CID 2352568

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
SMILESO=C(COC(=O)CC(c1ccccc1)c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23NO5/c27-24(26-15-18-11-12-22-23(13-18)31-17-30-22)16-29-25(28)14-21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-13,21H,14-17H2,(H,26,27)
InChIKeyMMPFXXKFGDUCHC-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.80
Rot. Bonds8

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

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate (PubChem CID 2352568) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
PubChem CID2352568
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate
SMILESO=C(COC(=O)CC(c1ccccc1)c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23NO5/c27-24(26-15-18-11-12-22-23(13-18)31-17-30-22)16-29-25(28)14-21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-13,21H,14-17H2,(H,26,27)
InChIKeyMMPFXXKFGDUCHC-UHFFFAOYSA-N
XLogP3.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2364063
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2352522
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588308
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] isoquinoline-1-carboxylate
CID 71823403
[2-(3,3-diphenylpropylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 29198862
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540306
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 2436664
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate (CID 2352568) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate is O=C(COC(=O)CC(c1ccccc1)c1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate?
The InChIKey is MMPFXXKFGDUCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c27-24(26-15-18-11-12-22-23(13-18)31-17-30-22)16-29-25(28)14-21(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-13,21H,14-17H2,(H,26,27).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate has a molecular weight of 417.46 g/mol, XLogP of 3.80, 8 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-ylmethylamino)-2-oxoethyl] 3,3-diphenylpropanoate is sourced from PubChem (CID 2352568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).