[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate

C21H19NO4 — CID 7486663

IUPAC[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2ccco2)c2ccccc2)c1
InChIInChI=1S/C21H19NO4/c1-14-10-11-15(2)17(13-14)22-20(23)19(16-7-4-3-5-8-16)26-21(24)18-9-6-12-25-18/h3-13,19H,1-2H3,(H,22,23)/t19-/m0/s1
InChIKeyAJXPTYGISDOSAG-IBGZPJMESA-N
MW349.39 g/mol
LogP4.43
Rot. Bonds5

About [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate (PubChem CID 7486663) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
PubChem CID7486663
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2ccco2)c2ccccc2)c1
InChIInChI=1S/C21H19NO4/c1-14-10-11-15(2)17(13-14)22-20(23)19(16-7-4-3-5-8-16)26-21(24)18-9-6-12-25-18/h3-13,19H,1-2H3,(H,22,23)/t19-/m0/s1
InChIKeyAJXPTYGISDOSAG-IBGZPJMESA-N
XLogP4.43
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 46519679
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486666
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631518
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate
CID 25402494
[(1R)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 1431793
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9064849
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682071

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate?
The IUPAC name of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate (CID 7486663) is [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate.
What is the SMILES notation for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate?
The canonical SMILES for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate is Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2ccco2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate?
The InChIKey is AJXPTYGISDOSAG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19NO4/c1-14-10-11-15(2)17(13-14)22-20(23)19(16-7-4-3-5-8-16)26-21(24)18-9-6-12-25-18/h3-13,19H,1-2H3,(H,22,23)/t19-/m0/s1.
What are the key properties of [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate?
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate is sourced from PubChem (CID 7486663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).