[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate

C19H21NO3 — CID 2519746

IUPAC[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C19H21NO3/c1-13-10-11-14(2)17(12-13)19(22)23-15(3)18(21)20(4)16-8-6-5-7-9-16/h5-12,15H,1-4H3/t15-/m0/s1
InChIKeyRFTFUZDUQCDNAL-HNNXBMFYSA-N
MW311.38 g/mol
LogP3.51
Rot. Bonds4

About [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate (PubChem CID 2519746) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
PubChem CID2519746
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C19H21NO3/c1-13-10-11-14(2)17(12-13)19(22)23-15(3)18(21)20(4)16-8-6-5-7-9-16/h5-12,15H,1-4H3/t15-/m0/s1
InChIKeyRFTFUZDUQCDNAL-HNNXBMFYSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(N-methylanilino)-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate
CID 55466850
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 6915166
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 55416734
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797953
[1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 18226718
(2S)-2-(2,4-dimethylphenoxy)-N-methyl-N-phenylpropanamide
CID 95990665
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 7376908
(2S)-N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-phenylpropanamide
CID 94840107
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylanilino)benzoate
CID 7752626
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958597
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 2530771
2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate
CID 29248727

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate (CID 2519746) is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate.
What is the SMILES notation for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The canonical SMILES for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)c1.
What is the InChIKey of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The InChIKey is RFTFUZDUQCDNAL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13-10-11-14(2)17(12-13)19(22)23-15(3)18(21)20(4)16-8-6-5-7-9-16/h5-12,15H,1-4H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate has a molecular weight of 311.38 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate is sourced from PubChem (CID 2519746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).