3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid

C13H17NO4 — CID 61379950

IUPAC3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid
SMILESCCN(C)C(=O)COc1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H17NO4/c1-4-14(3)12(15)8-18-11-7-10(13(16)17)6-5-9(11)2/h5-7H,4,8H2,1-3H3,(H,16,17)
InChIKeyHSCVRDLJEQLTJA-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.55
Rot. Bonds5

About 3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid

3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid (PubChem CID 61379950) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid
PubChem CID61379950
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid
SMILESCCN(C)C(=O)COc1cc(C(=O)O)ccc1C
InChIInChI=1S/C13H17NO4/c1-4-14(3)12(15)8-18-11-7-10(13(16)17)6-5-9(11)2/h5-7H,4,8H2,1-3H3,(H,16,17)
InChIKeyHSCVRDLJEQLTJA-UHFFFAOYSA-N
XLogP1.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60698832
2-(4-acetyl-2-methylphenoxy)-N-ethyl-N-methylacetamide
CID 112689404
3-[3-(dimethylamino)-3-oxopropoxy]-4-methylbenzoic acid
CID 61379990
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 43309744
3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid
CID 60702563
3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-6-methylpyridine-2-carboxylic acid
CID 79156299
4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 45311911
4-methyl-3-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 60703784
4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 106954840
2-(2,5-dimethylphenoxy)-N,N-diethylacetamide
CID 920931
2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide
CID 107656284
3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60702407

Frequently Asked Questions

What is the IUPAC name of 3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid?
The IUPAC name of 3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid (CID 61379950) is 3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid is CCN(C)C(=O)COc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid?
The InChIKey is HSCVRDLJEQLTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-14(3)12(15)8-18-11-7-10(13(16)17)6-5-9(11)2/h5-7H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid?
3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid is sourced from PubChem (CID 61379950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).