3-amino-4-[ethyl-(2-methoxyacetyl)amino]benzoic acid

C12H16N2O4 — CID 63118979

IUPAC3-amino-4-[ethyl-(2-methoxyacetyl)amino]benzoic acid
SMILESCCN(C(=O)COC)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H16N2O4/c1-3-14(11(15)7-18-2)10-5-4-8(12(16)17)6-9(10)13/h4-6H,3,7,13H2,1-2H3,(H,16,17)
InChIKeyUOPUDWFSEFVWBB-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.97
Rot. Bonds5

About 3-amino-4-[ethyl-(2-methoxyacetyl)amino]benzoic acid

3-amino-4-[ethyl-(2-methoxyacetyl)amino]benzoic acid (PubChem CID 63118979) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-amino-4-[ethyl-(2-methoxyacetyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[ethyl-(2-methoxyacetyl)amino]benzoic acid
PubChem CID63118979
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-amino-4-[ethyl-(2-methoxyacetyl)amino]benzoic acid
SMILESCCN(C(=O)COC)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H16N2O4/c1-3-14(11(15)7-18-2)10-5-4-8(12(16)17)6-9(10)13/h4-6H,3,7,13H2,1-2H3,(H,16,17)
InChIKeyUOPUDWFSEFVWBB-UHFFFAOYSA-N
XLogP0.97
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-amino-4-(N-ethylanilino)benzoic acid
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3-amino-4-[ethyl(3-fluoropropyl)amino]benzoic acid
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3-amino-4-[ethyl(propan-2-ylsulfonyl)amino]benzoic acid
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3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-[ethyl(thiophen-2-ylsulfonyl)amino]benzoic acid
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3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[ethyl-(2-methoxyacetyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[ethyl-(2-methoxyacetyl)amino]benzoic acid (CID 63118979) is 3-amino-4-[ethyl-(2-methoxyacetyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[ethyl-(2-methoxyacetyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[ethyl-(2-methoxyacetyl)amino]benzoic acid is CCN(C(=O)COC)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[ethyl-(2-methoxyacetyl)amino]benzoic acid?
The InChIKey is UOPUDWFSEFVWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-14(11(15)7-18-2)10-5-4-8(12(16)17)6-9(10)13/h4-6H,3,7,13H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-4-[ethyl-(2-methoxyacetyl)amino]benzoic acid?
3-amino-4-[ethyl-(2-methoxyacetyl)amino]benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[ethyl-(2-methoxyacetyl)amino]benzoic acid is sourced from PubChem (CID 63118979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).