methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate

C17H25NO3 — CID 82349748

IUPACmethyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate
SMILESCOC(=O)CC(NCC(C)C)C(=O)c1ccc(C)cc1C
InChIInChI=1S/C17H25NO3/c1-11(2)10-18-15(9-16(19)21-5)17(20)14-7-6-12(3)8-13(14)4/h6-8,11,15,18H,9-10H2,1-5H3
InChIKeyFRSQPTIKGVEUEO-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.66
Rot. Bonds7

About methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate

methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate (PubChem CID 82349748) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate
PubChem CID82349748
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate
SMILESCOC(=O)CC(NCC(C)C)C(=O)c1ccc(C)cc1C
InChIInChI=1S/C17H25NO3/c1-11(2)10-18-15(9-16(19)21-5)17(20)14-7-6-12(3)8-13(14)4/h6-8,11,15,18H,9-10H2,1-5H3
InChIKeyFRSQPTIKGVEUEO-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxy-2-methylphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
CID 82349839
methyl 3-(cyclopropylamino)-4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 82349605
methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82347471
1-(2,4-dimethylphenyl)-2-(3-methoxypropylamino)propan-1-one
CID 82100519
methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82347613
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
1-(2,4-dimethylphenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826723
methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate
CID 82347484
methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate
CID 82348920
4-(4-methoxyphenyl)-3-(2-methylpropylamino)-4-oxobutanoic acid
CID 82322512
methyl 3-[1-(2,4-dimethylphenyl)ethylamino]propanoate
CID 43139725
1-(2,4-dimethylphenyl)-2-methoxypentan-1-one
CID 116708065

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate?
The IUPAC name of methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate (CID 82349748) is methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate is COC(=O)CC(NCC(C)C)C(=O)c1ccc(C)cc1C.
What is the InChIKey of methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate?
The InChIKey is FRSQPTIKGVEUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11(2)10-18-15(9-16(19)21-5)17(20)14-7-6-12(3)8-13(14)4/h6-8,11,15,18H,9-10H2,1-5H3.
What are the key properties of methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate?
methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate has a molecular weight of 291.39 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate is sourced from PubChem (CID 82349748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).