3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid

C17H17NO4 — CID 45417235

IUPAC3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid
SMILESCc1ccc(NC(=O)COc2cccc(C(=O)O)c2)cc1C
InChIInChI=1S/C17H17NO4/c1-11-6-7-14(8-12(11)2)18-16(19)10-22-15-5-3-4-13(9-15)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVKCINOWRTXEBIS-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.02
Rot. Bonds5

About 3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid

3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid (PubChem CID 45417235) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid
PubChem CID45417235
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid
SMILESCc1ccc(NC(=O)COc2cccc(C(=O)O)c2)cc1C
InChIInChI=1S/C17H17NO4/c1-11-6-7-14(8-12(11)2)18-16(19)10-22-15-5-3-4-13(9-15)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVKCINOWRTXEBIS-UHFFFAOYSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707298
3-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 900818
3-[2-(2-methylanilino)-2-oxoethoxy]benzoic acid
CID 3420785
2-(3-acetylphenoxy)-N-(4-methylphenyl)acetamide
CID 2616941
N-(4-acetamidophenyl)-2-(3-acetylphenoxy)acetamide
CID 2627260
N-(3,4-dimethylphenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 1132550
2-(4-cyanophenoxy)-N-(3,4-dimethylphenyl)acetamide
CID 8744068
methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate
CID 7128255
N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]propanamide
CID 17188267
4-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-phenylbenzamide
CID 17359274
N-(3-hydroxy-4-methylphenyl)-2-phenoxyacetamide
CID 837184
4-[[2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetyl]amino]benzoic acid
CID 18870384

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid (CID 45417235) is 3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid is Cc1ccc(NC(=O)COc2cccc(C(=O)O)c2)cc1C.
What is the InChIKey of 3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid?
The InChIKey is VKCINOWRTXEBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-11-6-7-14(8-12(11)2)18-16(19)10-22-15-5-3-4-13(9-15)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid?
3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 45417235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).