[1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

C22H25NO4 — CID 55406458

IUPAC[1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2ccccc2C)cc1C
InChIInChI=1S/C22H25NO4/c1-14-9-10-18(13-16(14)3)20(24)11-12-21(25)27-17(4)22(26)23-19-8-6-5-7-15(19)2/h5-10,13,17H,11-12H2,1-4H3,(H,23,26)
InChIKeyMBYMNTLXLQITHB-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.15
Rot. Bonds7

About [1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

[1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 55406458) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID55406458
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2ccccc2C)cc1C
InChIInChI=1S/C22H25NO4/c1-14-9-10-18(13-16(14)3)20(24)11-12-21(25)27-17(4)22(26)23-19-8-6-5-7-15(19)2/h5-10,13,17H,11-12H2,1-4H3,(H,23,26)
InChIKeyMBYMNTLXLQITHB-UHFFFAOYSA-N
XLogP4.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128547
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46659098
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128500
[(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128552
[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 46618622
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128447
(2R)-2-(3,4-dimethylphenoxy)-N-(2-methylphenyl)propanamide
CID 95077645
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418182
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 42901491
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42973222
[1-(2-nitroanilino)-1-oxopropan-2-yl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 46793320
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399903

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 55406458) is [1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2ccccc2C)cc1C.
What is the InChIKey of [1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is MBYMNTLXLQITHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-14-9-10-18(13-16(14)3)20(24)11-12-21(25)27-17(4)22(26)23-19-8-6-5-7-15(19)2/h5-10,13,17H,11-12H2,1-4H3,(H,23,26).
What are the key properties of [1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate has a molecular weight of 367.45 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 55406458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).