[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C26H24N2O6 — CID 42963764

IUPAC[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc2)c1
InChIInChI=1S/C26H24N2O6/c1-16-8-9-17(2)20(12-16)28-26(31)24(18-6-4-3-5-7-18)34-23(29)14-27-25(30)19-10-11-21-22(13-19)33-15-32-21/h3-13,24H,14-15H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyVZAWSSKXRGGHGJ-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.69
Rot. Bonds7

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 42963764) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID42963764
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc2)c1
InChIInChI=1S/C26H24N2O6/c1-16-8-9-17(2)20(12-16)28-26(31)24(18-6-4-3-5-7-18)34-23(29)14-27-25(30)19-10-11-21-22(13-19)33-15-32-21/h3-13,24H,14-15H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyVZAWSSKXRGGHGJ-UHFFFAOYSA-N
XLogP3.69
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 42963766
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2646710
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363829
(2S)-2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 41143433
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847973
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883249
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17460856
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate
CID 2390740
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861450
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861454
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 55390247

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 42963764) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is Cc1ccc(C)c(NC(=O)C(OC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is VZAWSSKXRGGHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-16-8-9-17(2)20(12-16)28-26(31)24(18-6-4-3-5-7-18)34-23(29)14-27-25(30)19-10-11-21-22(13-19)33-15-32-21/h3-13,24H,14-15H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 460.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 42963764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).