2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid

C28H32N2O4 — CID 46890332

IUPAC2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1ccc(NC(=O)CN(Cc2ccccc2)Cc2ccc(OC(C)(C)C(=O)O)cc2)c(C)c1
InChIInChI=1S/C28H32N2O4/c1-20-10-15-25(21(2)16-20)29-26(31)19-30(17-22-8-6-5-7-9-22)18-23-11-13-24(14-12-23)34-28(3,4)27(32)33/h5-16H,17-19H2,1-4H3,(H,29,31)(H,32,33)
InChIKeyCGRGAPDFXXSASA-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.19
Rot. Bonds10

About 2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid

2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 46890332) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID46890332
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCc1ccc(NC(=O)CN(Cc2ccccc2)Cc2ccc(OC(C)(C)C(=O)O)cc2)c(C)c1
InChIInChI=1S/C28H32N2O4/c1-20-10-15-25(21(2)16-20)29-26(31)19-30(17-22-8-6-5-7-9-22)18-23-11-13-24(14-12-23)34-28(3,4)27(32)33/h5-16H,17-19H2,1-4H3,(H,29,31)(H,32,33)
InChIKeyCGRGAPDFXXSASA-UHFFFAOYSA-N
XLogP5.19
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid
CID 22708195
2-[benzyl(cyclobutylmethyl)amino]-N-(2,4-dimethylphenyl)acetamide
CID 60585170
tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate
CID 22708282
1-benzyl-3-(2,4-dimethylphenyl)-1-methylurea
CID 108988864
2-(dibenzylamino)-N-(4-methylphenyl)acetamide
CID 18870817
2-(diethylamino)-N-(2,4-dimethylphenyl)acetamide
CID 28447
2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,4-dimethylphenyl)acetamide;hydrochloride
CID 120871779
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2,4-dimethylphenyl)acetamide
CID 9023972
O-[2-(2,4-dimethylanilino)-2-oxoethyl] N,N-dibenzylcarbamothioate
CID 87995977
N-(2,4-dimethylphenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 78963407
CID 6331796
CID 6331796
2-[acetyl(2-phenylethyl)amino]-N-(2,4-dimethylphenyl)acetamide
CID 113164038

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid (CID 46890332) is 2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid is Cc1ccc(NC(=O)CN(Cc2ccccc2)Cc2ccc(OC(C)(C)C(=O)O)cc2)c(C)c1.
What is the InChIKey of 2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is CGRGAPDFXXSASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-20-10-15-25(21(2)16-20)29-26(31)19-30(17-22-8-6-5-7-9-22)18-23-11-13-24(14-12-23)34-28(3,4)27(32)33/h5-16H,17-19H2,1-4H3,(H,29,31)(H,32,33).
What are the key properties of 2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 460.57 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 46890332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).