[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate

C21H25NO4 — CID 8953558

IUPAC[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)COc1c(C)cccc1C
InChIInChI=1S/C21H25NO4/c1-13-8-6-9-14(2)19(13)22-21(24)17(5)26-18(23)12-25-20-15(3)10-7-11-16(20)4/h6-11,17H,12H2,1-5H3,(H,22,24)/t17-/m1/s1
InChIKeyCJWHKGAYFXTMOK-QGZVFWFLSA-N
MW355.43 g/mol
LogP3.87
Rot. Bonds6

About [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate (PubChem CID 8953558) 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] 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
PubChem CID8953558
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
SMILESCc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)COc1c(C)cccc1C
InChIInChI=1S/C21H25NO4/c1-13-8-6-9-14(2)19(13)22-21(24)17(5)26-18(23)12-25-20-15(3)10-7-11-16(20)4/h6-11,17H,12H2,1-5H3,(H,22,24)/t17-/m1/s1
InChIKeyCJWHKGAYFXTMOK-QGZVFWFLSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8527949
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 55419510
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997778
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8953446
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8527947
[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7729333
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8527932
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8739379
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958308
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-yloxyacetate
CID 8821388
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275885
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 44637587

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate (CID 8953558) is [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate is Cc1cccc(C)c1NC(=O)[C@@H](C)OC(=O)COc1c(C)cccc1C.
What is the InChIKey of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is CJWHKGAYFXTMOK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-8-6-9-14(2)19(13)22-21(24)17(5)26-18(23)12-25-20-15(3)10-7-11-16(20)4/h6-11,17H,12H2,1-5H3,(H,22,24)/t17-/m1/s1.
What are the key properties of [(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate?
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 355.43 g/mol, XLogP of 3.87, 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] 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 8953558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).