[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate

C21H25NO4 — CID 8737918

IUPAC[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
SMILESCc1cccc(O[C@H](C)C(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C)c1
InChIInChI=1S/C21H25NO4/c1-13-8-6-11-18(12-13)25-17(5)21(24)26-16(4)20(23)22-19-14(2)9-7-10-15(19)3/h6-12,16-17H,1-5H3,(H,22,23)/t16-,17-/m1/s1
InChIKeyJILFVESCYOASQA-IAGOWNOFSA-N
MW355.43 g/mol
LogP3.95
Rot. Bonds6

About [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate (PubChem CID 8737918) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate.

Molecular Properties

Compound Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
PubChem CID8737918
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
SMILESCc1cccc(O[C@H](C)C(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C)c1
InChIInChI=1S/C21H25NO4/c1-13-8-6-11-18(12-13)25-17(5)21(24)26-16(4)20(23)22-19-14(2)9-7-10-15(19)3/h6-12,16-17H,1-5H3,(H,22,23)/t16-,17-/m1/s1
InChIKeyJILFVESCYOASQA-IAGOWNOFSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737888
(2R)-N-(2-ethyl-6-methylphenyl)-2-(3-methylphenoxy)propanamide
CID 2576276
N-(2-ethyl-6-methylphenyl)-2-(3-methylphenoxy)propanamide
CID 4877561
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 2397766
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate
CID 8737879
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate
CID 8737849
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate
CID 8737835
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737838
(2R)-N-(2,6-dichlorophenyl)-2-(3-methylphenoxy)propanamide
CID 41176982
(2R)-2-(3-methylphenoxy)-N-(2-methylphenyl)propanamide
CID 7028027
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate
CID 8737930
[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 7709692

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate?
The IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate (CID 8737918) is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate.
What is the SMILES notation for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate?
The canonical SMILES for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate is Cc1cccc(O[C@H](C)C(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C)c1.
What is the InChIKey of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate?
The InChIKey is JILFVESCYOASQA-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-8-6-11-18(12-13)25-17(5)21(24)26-16(4)20(23)22-19-14(2)9-7-10-15(19)3/h6-12,16-17H,1-5H3,(H,22,23)/t16-,17-/m1/s1.
What are the key properties of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate?
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate has a molecular weight of 355.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate is sourced from PubChem (CID 8737918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).