2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid

C19H21NO4 — CID 166273937

IUPAC2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid
SMILESCOc1cc(C)ccc1NC(=O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H21NO4/c1-13-8-9-16(17(10-13)24-2)20-18(21)12-15(19(22)23)11-14-6-4-3-5-7-14/h3-10,15H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyRJOYCFGWIANGOA-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.28
Rot. Bonds7

About 2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid

2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid (PubChem CID 166273937) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid
PubChem CID166273937
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid
SMILESCOc1cc(C)ccc1NC(=O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H21NO4/c1-13-8-9-16(17(10-13)24-2)20-18(21)12-15(19(22)23)11-14-6-4-3-5-7-14/h3-10,15H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyRJOYCFGWIANGOA-UHFFFAOYSA-N
XLogP3.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid
CID 683517
5-(2-methoxy-4-methylanilino)-3-methyl-5-oxopentanoic acid
CID 62966442
3-amino-N-(2-methoxy-4-methylphenyl)butanamide
CID 60928646
(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate
CID 7787033
4-amino-3-methoxy-N-(4-methyl-2-phenylmethoxyphenyl)butanamide
CID 120588954
N-(2-methoxy-4-methylphenyl)-2-(methylamino)acetamide;hydrochloride
CID 119740565
(2R)-2-[(3,5-dimethylphenyl)methyl]-4-(2-iodoanilino)-4-oxobutanoic acid
CID 93036375
N-benzyl-2-methoxy-4-methylaniline
CID 54865649
2-[2-(2-methoxy-4-methylanilino)-2-oxoethoxy]acetic acid
CID 61328811
2-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104569170
N-[2,5-dimethoxy-4-[(2-phenylacetyl)amino]phenyl]-3-methylbutanamide
CID 1428034
N-(2-methoxy-4-methylphenyl)-2-phenylbutanamide
CID 3495763

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid (CID 166273937) is 2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid is COc1cc(C)ccc1NC(=O)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid?
The InChIKey is RJOYCFGWIANGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13-8-9-16(17(10-13)24-2)20-18(21)12-15(19(22)23)11-14-6-4-3-5-7-14/h3-10,15H,11-12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid?
2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2-methoxy-4-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 166273937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).