[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate

C21H25NO4 — CID 8885278

IUPAC[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)COc2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C21H25NO4/c1-13-6-8-18(15(3)10-13)22-21(24)17(5)26-20(23)12-25-19-9-7-14(2)11-16(19)4/h6-11,17H,12H2,1-5H3,(H,22,24)/t17-/m1/s1
InChIKeyVUMXIUCNSPIPIM-QGZVFWFLSA-N
MW355.43 g/mol
LogP3.87
Rot. Bonds6

About [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate (PubChem CID 8885278) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
PubChem CID8885278
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)COc2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C21H25NO4/c1-13-6-8-18(15(3)10-13)22-21(24)17(5)26-20(23)12-25-19-9-7-14(2)11-16(19)4/h6-11,17H,12H2,1-5H3,(H,22,24)/t17-/m1/s1
InChIKeyVUMXIUCNSPIPIM-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-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885388
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735394
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885650
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885477
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885419
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814595
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885457
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814561
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814707
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814705
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885640
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885540

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate?
The IUPAC name of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate (CID 8885278) is [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate.
What is the SMILES notation for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate?
The canonical SMILES for [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)COc2ccc(C)cc2C)c(C)c1.
What is the InChIKey of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate?
The InChIKey is VUMXIUCNSPIPIM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-6-8-18(15(3)10-13)22-21(24)17(5)26-20(23)12-25-19-9-7-14(2)11-16(19)4/h6-11,17H,12H2,1-5H3,(H,22,24)/t17-/m1/s1.
What are the key properties of [(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate?
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-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-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate is sourced from PubChem (CID 8885278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).