4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid

C16H23NO4 — CID 82098895

IUPAC4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C(CC(=O)O)CN(C)CCO)cc1C
InChIInChI=1S/C16H23NO4/c1-11-4-5-13(8-12(11)2)16(21)14(9-15(19)20)10-17(3)6-7-18/h4-5,8,14,18H,6-7,9-10H2,1-3H3,(H,19,20)
InChIKeyOVYMJCOXDLZOEB-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.50
Rot. Bonds8

About 4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid

4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid (PubChem CID 82098895) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
PubChem CID82098895
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
SMILESCc1ccc(C(=O)C(CC(=O)O)CN(C)CCO)cc1C
InChIInChI=1S/C16H23NO4/c1-11-4-5-13(8-12(11)2)16(21)14(9-15(19)20)10-17(3)6-7-18/h4-5,8,14,18H,6-7,9-10H2,1-3H3,(H,19,20)
InChIKeyOVYMJCOXDLZOEB-UHFFFAOYSA-N
XLogP1.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 82098898
4-(4-chloro-3-methylphenyl)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-oxobutanoic acid
CID 82098871
3-[[2-carboxyethyl(methyl)amino]methyl]-4-(4-chlorophenyl)-4-oxobutanoic acid
CID 82098965
3-[[carboxymethyl(methyl)amino]methyl]-4-oxo-4-phenylbutanoic acid
CID 82098886
4-(3,4-dimethylphenyl)-4-oxo-3-(piperazin-1-ylmethyl)butanoic acid
CID 82098950
3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid
CID 82347609
4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 82322333
1-(3,4-dimethylphenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794892
3-[(3,4-dimethylbenzoyl)amino]butanoic acid
CID 18370046
2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 61243816
N-(2-hydroxyethyl)-3,4-dimethyl-N-pentan-3-ylbenzamide
CID 54993744
1-(3,4-dimethylphenyl)-2-hydroxy-2-nitroethanone
CID 57115544

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid (CID 82098895) is 4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid is Cc1ccc(C(=O)C(CC(=O)O)CN(C)CCO)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid?
The InChIKey is OVYMJCOXDLZOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11-4-5-13(8-12(11)2)16(21)14(9-15(19)20)10-17(3)6-7-18/h4-5,8,14,18H,6-7,9-10H2,1-3H3,(H,19,20).
What are the key properties of 4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid?
4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid is sourced from PubChem (CID 82098895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).