[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate

C21H25NO3 — CID 46629703

IUPAC[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate
SMILESCCC(C(=O)OC(C)C(=O)Nc1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-5-18(17-9-7-6-8-10-17)21(24)25-16(4)20(23)22-19-13-14(2)11-12-15(19)3/h6-13,16,18H,5H2,1-4H3,(H,22,23)
InChIKeyBYGCQNSSZNDHED-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.37
Rot. Bonds6

About [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate (PubChem CID 46629703) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate.

Molecular Properties

Compound Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate
PubChem CID46629703
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate
SMILESCCC(C(=O)OC(C)C(=O)Nc1cc(C)ccc1C)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-5-18(17-9-7-6-8-10-17)21(24)25-16(4)20(23)22-19-13-14(2)11-12-15(19)3/h6-13,16,18H,5H2,1-4H3,(H,22,23)
InChIKeyBYGCQNSSZNDHED-UHFFFAOYSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-N-(2,5-dimethylphenyl)-3-methyl-2-phenylpentanamide
CID 8712534
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (3S)-3-(carbamoylamino)-3-phenylpropanoate
CID 42294435
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 7810977
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8563572
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575247
N-(2,4-dimethylphenyl)-2-phenylbutanamide
CID 2886746
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7810987
(2S)-N-[4-methyl-3-[[(2R)-2-phenylbutanoyl]amino]phenyl]-2-phenylbutanamide
CID 7314167
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 7811318
(2S)-N-(2,5-dimethylphenyl)-2-(2-ethylphenoxy)propanamide
CID 94011869
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-phenylbutanoate
CID 46619032
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847973

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate?
The IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate (CID 46629703) is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate.
What is the SMILES notation for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate?
The canonical SMILES for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate is CCC(C(=O)OC(C)C(=O)Nc1cc(C)ccc1C)c1ccccc1.
What is the InChIKey of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate?
The InChIKey is BYGCQNSSZNDHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-5-18(17-9-7-6-8-10-17)21(24)25-16(4)20(23)22-19-13-14(2)11-12-15(19)3/h6-13,16,18H,5H2,1-4H3,(H,22,23).
What are the key properties of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate?
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate has a molecular weight of 339.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-phenylbutanoate is sourced from PubChem (CID 46629703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).