[2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium

C12H17N2O4+ — CID 58024766

IUPAC[2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium
SMILESC[NH+](CCO)CC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c1-14(6-7-15)8-11(16)13-10-4-2-9(3-5-10)12(17)18/h2-5,15H,6-8H2,1H3,(H,13,16)(H,17,18)/p+1
InChIKeyFHOHOKZJWXCNRC-UHFFFAOYSA-O
MW253.28 g/mol
LogP-1.17
Rot. Bonds6

About [2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium

[2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium (PubChem CID 58024766) has the molecular formula C12H17N2O4+ and a molecular weight of 253.28 g/mol. Its IUPAC name is [2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Name[2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium
PubChem CID58024766
Molecular FormulaC12H17N2O4+
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name[2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium
SMILESC[NH+](CCO)CC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O4/c1-14(6-7-15)8-11(16)13-10-4-2-9(3-5-10)12(17)18/h2-5,15H,6-8H2,1H3,(H,13,16)(H,17,18)/p+1
InChIKeyFHOHOKZJWXCNRC-UHFFFAOYSA-O
XLogP-1.17
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
CID 8766689
[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-methylazanium
CID 9254626
(2-anilino-2-oxoethyl)-methyl-(2-phenoxyethyl)azanium
CID 8797715
4-[(2-methylsulfonylacetyl)amino]benzoic acid
CID 60693118
[2-(4-acetylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222899
4-[(2-cyanoacetyl)amino]benzoic acid
CID 857628
[2-(4-acetamidoanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253430
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
4-[(3-carboxy-3,4-dimethylpentanoyl)amino]benzoic acid
CID 60941573
(4-tert-butylphenyl)methyl-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 8018592
(2-anilino-2-oxoethyl)-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366572
[2-(dimethylamino)-2-oxoethyl]-methyl-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]azanium
CID 8695103

Frequently Asked Questions

What is the IUPAC name of [2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium?
The IUPAC name of [2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium (CID 58024766) is [2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for [2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium?
The canonical SMILES for [2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium is C[NH+](CCO)CC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of [2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium?
The InChIKey is FHOHOKZJWXCNRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O4/c1-14(6-7-15)8-11(16)13-10-4-2-9(3-5-10)12(17)18/h2-5,15H,6-8H2,1H3,(H,13,16)(H,17,18)/p+1.
What are the key properties of [2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium?
[2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium has a molecular weight of 253.28 g/mol, XLogP of -1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carboxyanilino)-2-oxoethyl]-(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 58024766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).