[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C20H19NO5 — CID 2646822

IUPAC[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)C2=COCCO2)c2ccccc2)cc1
InChIInChI=1S/C20H19NO5/c1-14-7-9-16(10-8-14)21-19(22)18(15-5-3-2-4-6-15)26-20(23)17-13-24-11-12-25-17/h2-10,13,18H,11-12H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyUWJJDXQFWAKQQB-SFHVURJKSA-N
MW353.37 g/mol
LogP3.11
Rot. Bonds5

About [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2646822) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2646822
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)C2=COCCO2)c2ccccc2)cc1
InChIInChI=1S/C20H19NO5/c1-14-7-9-16(10-8-14)21-19(22)18(15-5-3-2-4-6-15)26-20(23)17-13-24-11-12-25-17/h2-10,13,18H,11-12H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyUWJJDXQFWAKQQB-SFHVURJKSA-N
XLogP3.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2587755
[(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2631249
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5201232
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2646834
1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate
CID 56506522
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2646710
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395559
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8546739
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548296
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 55320838
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7835040
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7835039

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2646822) is [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1ccc(NC(=O)[C@@H](OC(=O)C2=COCCO2)c2ccccc2)cc1.
What is the InChIKey of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is UWJJDXQFWAKQQB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19NO5/c1-14-7-9-16(10-8-14)21-19(22)18(15-5-3-2-4-6-15)26-20(23)17-13-24-11-12-25-17/h2-10,13,18H,11-12H2,1H3,(H,21,22)/t18-/m0/s1.
What are the key properties of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2646822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).