2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid

C12H15NO5 — CID 104601734

IUPAC2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid
SMILESCOCCONC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C12H15NO5/c1-17-6-7-18-13-11(14)8-9-4-2-3-5-10(9)12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyULCGWIKSQNYDOV-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.62
Rot. Bonds7

About 2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid

2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid (PubChem CID 104601734) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid
PubChem CID104601734
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid
SMILESCOCCONC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C12H15NO5/c1-17-6-7-18-13-11(14)8-9-4-2-3-5-10(9)12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyULCGWIKSQNYDOV-UHFFFAOYSA-N
XLogP0.62
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyphenyl)-N-(2-methoxyethoxy)acetamide
CID 79679652
2-[2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-2-oxoethyl]benzoic acid
CID 115923787
2-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]benzoic acid
CID 113431494
2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid
CID 107214934
2-[(5-methoxypentylamino)methyl]benzoic acid
CID 114131402
3-(2-hydroxyphenyl)-N-(2-methoxyethoxy)propanamide
CID 79675926
2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601393
2-[[2-(2-methoxyethyl)anilino]methyl]benzoic acid
CID 103268818
N-(2-methoxyethoxy)-3-phenylpropanamide
CID 79676400
2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
CID 112568591
2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114210889
2-methoxy-N-(2-methoxyethoxy)benzamide
CID 79676030

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid (CID 104601734) is 2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid is COCCONC(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid?
The InChIKey is ULCGWIKSQNYDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-17-6-7-18-13-11(14)8-9-4-2-3-5-10(9)12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid?
2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).