[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate

C19H22N2O3 — CID 17419619

IUPAC[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OC(C)C(=O)Nc2c(C)cccc2C)c1N
InChIInChI=1S/C19H22N2O3/c1-11-7-6-10-15(16(11)20)19(23)24-14(4)18(22)21-17-12(2)8-5-9-13(17)3/h5-10,14H,20H2,1-4H3,(H,21,22)
InChIKeyTXRRMFOTGLDCKE-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.38
Rot. Bonds4

About [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate (PubChem CID 17419619) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
PubChem CID17419619
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OC(C)C(=O)Nc2c(C)cccc2C)c1N
InChIInChI=1S/C19H22N2O3/c1-11-7-6-10-15(16(11)20)19(23)24-14(4)18(22)21-17-12(2)8-5-9-13(17)3/h5-10,14H,20H2,1-4H3,(H,21,22)
InChIKeyTXRRMFOTGLDCKE-UHFFFAOYSA-N
XLogP3.38
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 41013414
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40812442
[1-(3-methylbutylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 60719924
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 46815266
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 9384720
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549996
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 55423114
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307958
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 46625048
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815137

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate?
The IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate (CID 17419619) is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate.
What is the SMILES notation for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate?
The canonical SMILES for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OC(C)C(=O)Nc2c(C)cccc2C)c1N.
What is the InChIKey of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate?
The InChIKey is TXRRMFOTGLDCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-11-7-6-10-15(16(11)20)19(23)24-14(4)18(22)21-17-12(2)8-5-9-13(17)3/h5-10,14H,20H2,1-4H3,(H,21,22).
What are the key properties of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate?
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate has a molecular weight of 326.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate is sourced from PubChem (CID 17419619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).