[2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate

C27H28N2O5 — CID 17261912

IUPAC[2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
SMILESCc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2c(C)cccc2C)cc1
InChIInChI=1S/C27H28N2O5/c1-18-7-4-5-10-23(18)29-25(31)17-33-26(32)16-15-24(30)28-21-11-13-22(14-12-21)34-27-19(2)8-6-9-20(27)3/h4-14H,15-17H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyKODDXINEBZNKSQ-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.30
Rot. Bonds9

About [2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate

[2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate (PubChem CID 17261912) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
PubChem CID17261912
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
SMILESCc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2c(C)cccc2C)cc1
InChIInChI=1S/C27H28N2O5/c1-18-7-4-5-10-23(18)29-25(31)17-33-26(32)16-15-24(30)28-21-11-13-22(14-12-21)34-27-19(2)8-6-9-20(27)3/h4-14H,15-17H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyKODDXINEBZNKSQ-UHFFFAOYSA-N
XLogP5.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate with MolForge

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
CID 17259393
[2-(2-methylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate
CID 9067527
(3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
CID 4656960
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17257741
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(2-chloroanilino)-4-oxobutanoate
CID 17257666
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate
CID 17258517
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate
CID 17388477
[2-(3-chloroanilino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17259148
[2-(2-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489270
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
[2-(3-methylanilino)-2-oxoethyl] 4-(2-ethylanilino)-4-oxobutanoate
CID 9067637
[2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate (CID 17261912) is [2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate is Cc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2c(C)cccc2C)cc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate?
The InChIKey is KODDXINEBZNKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-18-7-4-5-10-23(18)29-25(31)17-33-26(32)16-15-24(30)28-21-11-13-22(14-12-21)34-27-19(2)8-6-9-20(27)3/h4-14H,15-17H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate?
[2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate has a molecular weight of 460.53 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 17261912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).