[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate

C22H26N2O4 — CID 55426381

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)CCNC(=O)c2ccccc2C)c(C)c1
InChIInChI=1S/C22H26N2O4/c1-14-9-10-19(16(3)13-14)24-21(26)17(4)28-20(25)11-12-23-22(27)18-8-6-5-7-15(18)2/h5-10,13,17H,11-12H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyIOWLWZGWHKXCAR-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.30
Rot. Bonds7

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate (PubChem CID 55426381) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate
PubChem CID55426381
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)CCNC(=O)c2ccccc2C)c(C)c1
InChIInChI=1S/C22H26N2O4/c1-14-9-10-19(16(3)13-14)24-21(26)17(4)28-20(25)11-12-23-22(27)18-8-6-5-7-15(18)2/h5-10,13,17H,11-12H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyIOWLWZGWHKXCAR-UHFFFAOYSA-N
XLogP3.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8564796
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735942
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886114
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 46630104
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
CID 9384094
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(2-methylbenzoyl)amino]acetate
CID 18208940
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885278
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575763
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976473
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11935992
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383528
2-[[(2R)-2-(2,4-dimethylphenoxy)propanoyl]amino]-N-(2-methoxyethyl)benzamide
CID 9172865

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate (CID 55426381) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate is Cc1ccc(NC(=O)C(C)OC(=O)CCNC(=O)c2ccccc2C)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate?
The InChIKey is IOWLWZGWHKXCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14-9-10-19(16(3)13-14)24-21(26)17(4)28-20(25)11-12-23-22(27)18-8-6-5-7-15(18)2/h5-10,13,17H,11-12H2,1-4H3,(H,23,27)(H,24,26).
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate has a molecular weight of 382.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 55426381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).