[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate

C24H23NO4 — CID 2537758

IUPAC[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccc(CO)cc2)c2ccccc2)c1
InChIInChI=1S/C24H23NO4/c1-16-8-9-17(2)21(14-16)25-23(27)22(19-6-4-3-5-7-19)29-24(28)20-12-10-18(15-26)11-13-20/h3-14,22,26H,15H2,1-2H3,(H,25,27)/t22-/m1/s1
InChIKeyXGCXGVFYGPJMNT-JOCHJYFZSA-N
MW389.45 g/mol
LogP4.33
Rot. Bonds6

About [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate (PubChem CID 2537758) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
PubChem CID2537758
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccc(CO)cc2)c2ccccc2)c1
InChIInChI=1S/C24H23NO4/c1-16-8-9-17(2)21(14-16)25-23(27)22(19-6-4-3-5-7-19)29-24(28)20-12-10-18(15-26)11-13-20/h3-14,22,26H,15H2,1-2H3,(H,25,27)/t22-/m1/s1
InChIKeyXGCXGVFYGPJMNT-JOCHJYFZSA-N
XLogP4.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9064849
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513203
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-nitrobenzoate
CID 7759450
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486663
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55321502
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2497329
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-sulfamoylbenzoate
CID 2714655
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-nitrobenzoate
CID 18270511

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate (CID 2537758) is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate is Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccc(CO)cc2)c2ccccc2)c1.
What is the InChIKey of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is XGCXGVFYGPJMNT-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23NO4/c1-16-8-9-17(2)21(14-16)25-23(27)22(19-6-4-3-5-7-19)29-24(28)20-12-10-18(15-26)11-13-20/h3-14,22,26H,15H2,1-2H3,(H,25,27)/t22-/m1/s1.
What are the key properties of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate?
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 389.45 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2537758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).