4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid

C21H25NO4 — CID 3133551

IUPAC4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)C(C)C(Cc2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C21H25NO4/c1-4-26-18-11-9-17(10-12-18)22-20(23)15(3)19(21(24)25)13-16-7-5-14(2)6-8-16/h5-12,15,19H,4,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyDIKJOESZCPAOQZ-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.91
Rot. Bonds8

About 4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid

4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid (PubChem CID 3133551) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
PubChem CID3133551
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)C(C)C(Cc2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C21H25NO4/c1-4-26-18-11-9-17(10-12-18)22-20(23)15(3)19(21(24)25)13-16-7-5-14(2)6-8-16/h5-12,15,19H,4,13H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyDIKJOESZCPAOQZ-UHFFFAOYSA-N
XLogP3.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6969356
(2R,3R)-4-(4-fluoroanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 828970
N'-(4-ethoxyphenyl)-N-(4-methylphenyl)oxamide
CID 44995934
(2S,3S)-4-(4-fluoroanilino)-2-methyl-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 764190
4-ethoxy-N-[3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 55334963
benzyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274599
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 16535238
2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid
CID 103498262
(2S)-2-[(4-ethoxyphenyl)methyl-methylamino]-N-(4-ethylphenyl)propanamide
CID 8515256
(2S)-2-[benzyl(methyl)amino]-N-(4-ethoxyphenyl)propanamide
CID 9274605
(2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide
CID 7079963
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 1320042

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid (CID 3133551) is 4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid is CCOc1ccc(NC(=O)C(C)C(Cc2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of 4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
The InChIKey is DIKJOESZCPAOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-26-18-11-9-17(10-12-18)22-20(23)15(3)19(21(24)25)13-16-7-5-14(2)6-8-16/h5-12,15,19H,4,13H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid?
4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid has a molecular weight of 355.43 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyanilino)-3-methyl-2-[(4-methylphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 3133551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).