4-[2-(Dimethylamino)-2-oxoethyl]benzeneacetic Acid

2D Structure
3D Structure
Source:
General
Identifier MM00607
SMILES CN(C)C(=O)Cc1ccc(CC(=O)O)cc1
InChIKey WQKVKXUVNZSAEW-UHFFFAOYSA-N
MW [Da] 221.26

Automatically obtained from RDkit software.

LogP 0.94

Automatically obtained from RDkit software.

Links

PubChem

14180953

DrugBank

N/A

ChEBI

N/A

PDB

N/A

ChEMBL

N/A
Similar entries
2-[4-[2-(Methylamino)-2-oxoethyl]phenyl]acetic Acid
Similarity: 0.9163
Similarity to 2-[4-[2-(Methylamino)-2-oxoethyl]phenyl]acetic Acid
Tanimoto metric 0.9163
Cosine metric 0.9572
Dice metric 0.9563
MW:
207.23
PI:
5
Total passive interactions
4-[2-(Dimethylamino)-2-oxoethyl]benzeneacetic Acid
5
2-[4-[2-(Methylamino)-2-oxoethyl]phenyl]acetic Acid
5
LogP:
0.6
AI:
0
Total active interactions
4-[2-(Dimethylamino)-2-oxoethyl]benzeneacetic Acid
0
2-[4-[2-(Methylamino)-2-oxoethyl]phenyl]acetic Acid
0
[4-(2-{[2-(Dimethylamino)-2-oxoethyl]amino}-2-oxoethyl)phenyl]acetic Acid
Similarity: 0.6949
Similarity to [4-(2-{[2-(Dimethylamino)-2-oxoethyl]amino}-2-oxoethyl)phenyl]acetic Acid
Tanimoto metric 0.6949
Cosine metric 0.8282
Dice metric 0.82
MW:
278.31
PI:
1
Total passive interactions
4-[2-(Dimethylamino)-2-oxoethyl]benzeneacetic Acid
5
[4-(2-{[2-(Dimethylamino)-2-oxoethyl]amino}-2-oxoethyl)phenyl]acetic Acid
1
LogP:
0.06
AI:
0
Total active interactions
4-[2-(Dimethylamino)-2-oxoethyl]benzeneacetic Acid
0
[4-(2-{[2-(Dimethylamino)-2-oxoethyl]amino}-2-oxoethyl)phenyl]acetic Acid
0
4-carboxymethylphenyl Acetyl-NMe2
Similarity: 0.6354
Similarity to 4-carboxymethylphenyl Acetyl-NMe2
Tanimoto metric 0.6354
Cosine metric 0.78
Dice metric 0.7771
MW:
207.23
PI:
2
Total passive interactions
4-[2-(Dimethylamino)-2-oxoethyl]benzeneacetic Acid
5
4-carboxymethylphenyl Acetyl-NMe2
2
LogP:
1.02
AI:
0
Total active interactions
4-[2-(Dimethylamino)-2-oxoethyl]benzeneacetic Acid
0
4-carboxymethylphenyl Acetyl-NMe2
0
+20 more

No data

Methods

Computed
Q-based
QSAR

No data

No transporter data found.