[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate

C19H21NO4 — CID 8737167

IUPAC[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(CO)cc2)c(C)c1
InChIInChI=1S/C19H21NO4/c1-12-4-9-17(13(2)10-12)20-18(22)14(3)24-19(23)16-7-5-15(11-21)6-8-16/h4-10,14,21H,11H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKeyYIGWAAOXSGYUET-AWEZNQCLSA-N
MW327.38 g/mol
LogP2.98
Rot. Bonds5

About [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate (PubChem CID 8737167) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
PubChem CID8737167
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(CO)cc2)c(C)c1
InChIInChI=1S/C19H21NO4/c1-12-4-9-17(13(2)10-12)20-18(22)14(3)24-19(23)16-7-5-15(11-21)6-8-16/h4-10,14,21H,11H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKeyYIGWAAOXSGYUET-AWEZNQCLSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
CID 2538186
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 46623738
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267874
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
CID 46629971
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063239
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate
CID 55424032
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3337021
[(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524874
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(methoxymethyl)benzoate
CID 7588186
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 46619200

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate (CID 8737167) is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(CO)cc2)c(C)c1.
What is the InChIKey of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
The InChIKey is YIGWAAOXSGYUET-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12-4-9-17(13(2)10-12)20-18(22)14(3)24-19(23)16-7-5-15(11-21)6-8-16/h4-10,14,21H,11H2,1-3H3,(H,20,22)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate has a molecular weight of 327.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 8737167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).