3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid

C12H15NO4 — CID 60698832

IUPAC3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCC(=O)N(C)C
InChIInChI=1S/C12H15NO4/c1-8-4-5-9(12(15)16)6-10(8)17-7-11(14)13(2)3/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyJTNNUXKCDXFECQ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.16
Rot. Bonds4

About 3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid

3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid (PubChem CID 60698832) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid
PubChem CID60698832
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1OCC(=O)N(C)C
InChIInChI=1S/C12H15NO4/c1-8-4-5-9(12(15)16)6-10(8)17-7-11(14)13(2)3/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyJTNNUXKCDXFECQ-UHFFFAOYSA-N
XLogP1.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid
CID 61379950
3-[3-(dimethylamino)-3-oxopropoxy]-4-methylbenzoic acid
CID 61379990
2-(5-carbamothioyl-2-methylphenoxy)-N,N-dimethylacetamide
CID 107656284
4-[2-(dimethylamino)-2-oxoethoxy]-3-sulfamoylbenzoic acid
CID 82921995
3-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-4-methylbenzoic acid
CID 60702563
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869
3-[2-(methoxycarbonylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60702407
3-(cyanomethoxy)-4-methylbenzoic acid
CID 60702565
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
4-methyl-3-(3-methylbut-3-enoxy)benzoic acid
CID 114471315
4-methyl-3-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 45320509
4-methyl-3-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoic acid
CID 45311911

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid?
The IUPAC name of 3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid (CID 60698832) is 3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1OCC(=O)N(C)C.
What is the InChIKey of 3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid?
The InChIKey is JTNNUXKCDXFECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8-4-5-9(12(15)16)6-10(8)17-7-11(14)13(2)3/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid?
3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-2-oxoethoxy]-4-methylbenzoic acid is sourced from PubChem (CID 60698832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).