[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate

C23H19NO5 — CID 2646710

IUPAC[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)c2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIInChI=1S/C23H19NO5/c1-15-7-10-18(11-8-15)24-22(25)21(16-5-3-2-4-6-16)29-23(26)17-9-12-19-20(13-17)28-14-27-19/h2-13,21H,14H2,1H3,(H,24,25)/t21-/m1/s1
InChIKeyHESFGNBWFPBGAT-OAQYLSRUSA-N
MW389.41 g/mol
LogP4.26
Rot. Bonds5

About [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate

[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2646710) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2646710
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)c2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIInChI=1S/C23H19NO5/c1-15-7-10-18(11-8-15)24-22(25)21(16-5-3-2-4-6-16)29-23(26)17-9-12-19-20(13-17)28-14-27-19/h2-13,21H,14H2,1H3,(H,24,25)/t21-/m1/s1
InChIKeyHESFGNBWFPBGAT-OAQYLSRUSA-N
XLogP4.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2646834
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2465836
(2R)-2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-N-(4-methylphenyl)-2-phenylacetamide
CID 8761063
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2556486
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579975
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 1409891
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
CID 8612028
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 55320838
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2370664
[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate
CID 123432710

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate (CID 2646710) is [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate is Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc3c(c2)OCO3)c2ccccc2)cc1.
What is the InChIKey of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is HESFGNBWFPBGAT-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H19NO5/c1-15-7-10-18(11-8-15)24-22(25)21(16-5-3-2-4-6-16)29-23(26)17-9-12-19-20(13-17)28-14-27-19/h2-13,21H,14H2,1H3,(H,24,25)/t21-/m1/s1.
What are the key properties of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate?
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2646710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).