[(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate

C19H20ClNO4 — CID 35676111

IUPAC[(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(C)c(O)c2)c(Cl)c1
InChIInChI=1S/C19H20ClNO4/c1-10-7-12(3)17(15(20)8-10)21-18(23)13(4)25-19(24)14-6-5-11(2)16(22)9-14/h5-9,13,22H,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyXGTLNIIDKRKOLA-ZDUSSCGKSA-N
MW361.83 g/mol
LogP4.15
Rot. Bonds4

About [(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate

[(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate (PubChem CID 35676111) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
PubChem CID35676111
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name[(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
SMILESCc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(C)c(O)c2)c(Cl)c1
InChIInChI=1S/C19H20ClNO4/c1-10-7-12(3)17(15(20)8-10)21-18(23)13(4)25-19(24)14-6-5-11(2)16(22)9-14/h5-9,13,22H,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyXGTLNIIDKRKOLA-ZDUSSCGKSA-N
XLogP4.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-hydroxy-4-methylbenzoate
CID 46660481
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624914
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-bromobenzoate
CID 7478049
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-propan-2-ylbenzoate
CID 7969319
[(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 8647316
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 40812049
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
CID 2538186
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-methylsulfonylbenzoate
CID 2674531
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 17417404
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596907
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(methoxymethyl)benzoate
CID 7588186
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate?
The IUPAC name of [(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate (CID 35676111) is [(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate.
What is the SMILES notation for [(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate?
The canonical SMILES for [(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate is Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(C)c(O)c2)c(Cl)c1.
What is the InChIKey of [(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate?
The InChIKey is XGTLNIIDKRKOLA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-10-7-12(3)17(15(20)8-10)21-18(23)13(4)25-19(24)14-6-5-11(2)16(22)9-14/h5-9,13,22H,1-4H3,(H,21,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate?
[(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate has a molecular weight of 361.83 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4,6-dimethylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate is sourced from PubChem (CID 35676111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).