[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate

C30H34N2O5 — CID 17258517

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)c1
InChIInChI=1S/C30H34N2O5/c1-19(2)25-13-7-21(4)17-27(25)37-24-11-9-23(10-12-24)31-28(33)14-15-30(35)36-18-29(34)32-26-16-20(3)6-8-22(26)5/h6-13,16-17,19H,14-15,18H2,1-5H3,(H,31,33)(H,32,34)
InChIKeyVUBMWAQKLVNYNL-UHFFFAOYSA-N
MW502.61 g/mol
LogP6.43
Rot. Bonds10

About [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate

[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate (PubChem CID 17258517) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate
PubChem CID17258517
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)c1
InChIInChI=1S/C30H34N2O5/c1-19(2)25-13-7-21(4)17-27(25)37-24-11-9-23(10-12-24)31-28(33)14-15-30(35)36-18-29(34)32-26-16-20(3)6-8-22(26)5/h6-13,16-17,19H,14-15,18H2,1-5H3,(H,31,33)(H,32,34)
InChIKeyVUBMWAQKLVNYNL-UHFFFAOYSA-N
XLogP6.43
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate with MolForge

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate
CID 3331650
[2-(2-methylanilino)-2-oxoethyl] 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
CID 17261912
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate
CID 17388477
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(2-ethylanilino)-4-oxobutanoate
CID 9067633
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
2-methoxyethyl 4-(2,5-dimethylanilino)-4-oxobutanoate
CID 17339054
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2-phenoxyphenyl)acetamide
CID 7935802
propyl 4-[[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-4-oxobutanoyl]amino]benzoate
CID 17259988
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839335
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 17258289
N-(2-methyl-5-methylsulfonylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 26811243
[2-(2-methylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate
CID 9067527

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate (CID 17258517) is [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate is Cc1ccc(C)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate?
The InChIKey is VUBMWAQKLVNYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-19(2)25-13-7-21(4)17-27(25)37-24-11-9-23(10-12-24)31-28(33)14-15-30(35)36-18-29(34)32-26-16-20(3)6-8-22(26)5/h6-13,16-17,19H,14-15,18H2,1-5H3,(H,31,33)(H,32,34).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate has a molecular weight of 502.61 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 4-[4-(5-methyl-2-propan-2-ylphenoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 17258517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).