3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid

C13H19N3O4 — CID 115934570

IUPAC3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid
SMILESCOCCNC(=O)CN(C)c1c(N)cccc1C(=O)O
InChIInChI=1S/C13H19N3O4/c1-16(8-11(17)15-6-7-20-2)12-9(13(18)19)4-3-5-10(12)14/h3-5H,6-8,14H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyOFQJHZSHIPYFBJ-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.17
Rot. Bonds7

About 3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid

3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid (PubChem CID 115934570) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid
PubChem CID115934570
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid
SMILESCOCCNC(=O)CN(C)c1c(N)cccc1C(=O)O
InChIInChI=1S/C13H19N3O4/c1-16(8-11(17)15-6-7-20-2)12-9(13(18)19)4-3-5-10(12)14/h3-5H,6-8,14H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyOFQJHZSHIPYFBJ-UHFFFAOYSA-N
XLogP0.17
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(2-methoxyethylamino)benzoic acid
CID 112577611
2-(4-acetyl-3-amino-N-methylanilino)-N-(2-methoxyethyl)acetamide
CID 104528615
2-[(3-aminoquinolin-4-yl)-methylamino]-N-(2-methoxyethyl)acetamide
CID 103963088
2-[2-(aminomethyl)-3-chloro-N-methylanilino]-N-(2-methoxyethyl)acetamide
CID 55135596
2-[2-(2-aminophenyl)ethyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 62495396
2-[(3-amino-6-methyl-2-pyridinyl)-methylamino]-N-(2-methoxyethyl)acetamide
CID 81132098
[2-(2-methoxyethylamino)-2-oxoethyl] 3-amino-2-methylbenzoate
CID 61485788
3-hydroxy-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N,2-dimethylbenzamide
CID 82829175
2-chloro-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N,3-dimethylbenzamide
CID 84589607
2-[(6-carbamothioyl-2-pyridinyl)-methylamino]-N-(2-methoxyethyl)acetamide
CID 64587464
2-[2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-2-oxoethyl]benzoic acid
CID 115923787
N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-2-(methylamino)benzamide
CID 61377669

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid?
The IUPAC name of 3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid (CID 115934570) is 3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid.
What is the SMILES notation for 3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid?
The canonical SMILES for 3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid is COCCNC(=O)CN(C)c1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid?
The InChIKey is OFQJHZSHIPYFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-16(8-11(17)15-6-7-20-2)12-9(13(18)19)4-3-5-10(12)14/h3-5H,6-8,14H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid?
3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]benzoic acid is sourced from PubChem (CID 115934570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).