2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-5-methylbenzoic acid

C13H18N2O4 — CID 113405618

IUPAC2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-5-methylbenzoic acid
SMILESCOCCNC(=O)CNc1ccc(C)cc1C(=O)O
InChIInChI=1S/C13H18N2O4/c1-9-3-4-11(10(7-9)13(17)18)15-8-12(16)14-5-6-19-2/h3-4,7,15H,5-6,8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyUQSRBPITGNMFKN-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.87
Rot. Bonds7

About 2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-5-methylbenzoic acid

2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-5-methylbenzoic acid (PubChem CID 113405618) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-5-methylbenzoic acid
PubChem CID113405618
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-5-methylbenzoic acid
SMILESCOCCNC(=O)CNc1ccc(C)cc1C(=O)O
InChIInChI=1S/C13H18N2O4/c1-9-3-4-11(10(7-9)13(17)18)15-8-12(16)14-5-6-19-2/h3-4,7,15H,5-6,8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyUQSRBPITGNMFKN-UHFFFAOYSA-N
XLogP0.87
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-5-methylanilino)-N-(2-methoxyethyl)acetamide
CID 82757718
2-(2,5-dimethylanilino)-N-(3-methoxypropyl)acetamide
CID 39353588
2-[(2-amino-2-oxoethyl)amino]-5-methylbenzoic acid
CID 18802501
5-methyl-2-[[3-oxo-3-(propylamino)propyl]amino]benzoic acid
CID 62514840
2-(5-chloro-2-methylanilino)-N-(2-methoxyethyl)acetamide
CID 54819230
2-[2-(2,4-dimethylphenyl)sulfanylanilino]-N-(2-methoxyethyl)acetamide
CID 145260622
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
2-(4-fluoro-2-methoxyanilino)-N-(2-methoxyethyl)acetamide
CID 54968324
2-(4-chloro-2-fluoroanilino)-N-(2-methoxyethyl)acetamide
CID 60652867
5-amino-2-(2-methoxyethylamino)benzoic acid
CID 60988686
2-(2-fluoro-3-methylanilino)-N-(2-methoxyethyl)acetamide
CID 114254580
tert-butyl N-[2-(2-methoxyethylcarbamoyl)-4-methylphenyl]carbamate
CID 90291485

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-5-methylbenzoic acid (CID 113405618) is 2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-5-methylbenzoic acid is COCCNC(=O)CNc1ccc(C)cc1C(=O)O.
What is the InChIKey of 2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-5-methylbenzoic acid?
The InChIKey is UQSRBPITGNMFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9-3-4-11(10(7-9)13(17)18)15-8-12(16)14-5-6-19-2/h3-4,7,15H,5-6,8H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-5-methylbenzoic acid?
2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-5-methylbenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 113405618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).