4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid

C19H21NO5 — CID 17421509

IUPAC4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCOc1ccc(NC(=O)CC(C)(C(=O)O)c2ccccc2)c(OC)c1
InChIInChI=1S/C19H21NO5/c1-19(18(22)23,13-7-5-4-6-8-13)12-17(21)20-15-10-9-14(24-2)11-16(15)25-3/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyWIMOPQJCBRQMCN-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.07
Rot. Bonds7

About 4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid

4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid (PubChem CID 17421509) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
PubChem CID17421509
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCOc1ccc(NC(=O)CC(C)(C(=O)O)c2ccccc2)c(OC)c1
InChIInChI=1S/C19H21NO5/c1-19(18(22)23,13-7-5-4-6-8-13)12-17(21)20-15-10-9-14(24-2)11-16(15)25-3/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyWIMOPQJCBRQMCN-UHFFFAOYSA-N
XLogP3.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethoxyphenyl)-2,2-diphenylpropanamide
CID 98656477
1-(2,4-dimethoxyanilino)-2-phenylpropan-2-ol
CID 62375323
3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
CID 2933269
(3S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1309526
N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 32736215
N-(2-tert-butylphenyl)-2-(2,4-dimethoxyanilino)acetamide
CID 30567589
N-(2,4-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 3713993
N-(2,4-dimethoxyphenyl)-5-hydroxypentanamide
CID 79019431
N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 868059
N-(2,4-dimethoxyphenyl)-2-(naphthalen-2-ylamino)acetamide
CID 9082798
N-(2,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetamide
CID 110678307
tert-butyl N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]carbamate
CID 75526718

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid (CID 17421509) is 4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid is COc1ccc(NC(=O)CC(C)(C(=O)O)c2ccccc2)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is WIMOPQJCBRQMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-19(18(22)23,13-7-5-4-6-8-13)12-17(21)20-15-10-9-14(24-2)11-16(15)25-3/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid?
4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 343.38 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyanilino)-2-methyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 17421509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).