[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate

C20H22ClNO4 — CID 8953446

IUPAC[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)O[C@@H](C)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H22ClNO4/c1-12-7-5-8-13(2)19(12)25-11-18(23)26-15(4)20(24)22-17-10-6-9-16(21)14(17)3/h5-10,15H,11H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyPOBJCVMEAOXBEZ-HNNXBMFYSA-N
MW375.85 g/mol
LogP4.21
Rot. Bonds6

About [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate

[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate (PubChem CID 8953446) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
PubChem CID8953446
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1OCC(=O)O[C@@H](C)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H22ClNO4/c1-12-7-5-8-13(2)19(12)25-11-18(23)26-15(4)20(24)22-17-10-6-9-16(21)14(17)3/h5-10,15H,11H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyPOBJCVMEAOXBEZ-HNNXBMFYSA-N
XLogP4.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate with MolForge

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Related Compounds

[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 7709524
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8527947
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8953558
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 46620180
N-(3-chloro-2-methylphenyl)-2-(2,6-dimethylphenoxy)acetamide
CID 835994
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8527949
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8527932
(2S)-N-(3-chloro-2-methylphenyl)-2-(2-methylphenoxy)propanamide
CID 837792
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 55418976
(2S)-N-(2-chlorophenyl)-2-(2,6-dimethylphenoxy)propanamide
CID 9297165
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55422486
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-chlorophenoxy)acetate
CID 55525762

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate (CID 8953446) is [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate is Cc1cccc(C)c1OCC(=O)O[C@@H](C)C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is POBJCVMEAOXBEZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-12-7-5-8-13(2)19(12)25-11-18(23)26-15(4)20(24)22-17-10-6-9-16(21)14(17)3/h5-10,15H,11H2,1-4H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate?
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 375.85 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 8953446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).