[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate

C13H19N3O4 — CID 61322933

IUPAC[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate
SMILESCOCCNC(=O)C(C)OC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C13H19N3O4/c1-8(12(17)16-3-4-19-2)20-13(18)9-5-10(14)7-11(15)6-9/h5-8H,3-4,14-15H2,1-2H3,(H,16,17)
InChIKeyFLJZXUZNBGIQJP-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.16
Rot. Bonds6

About [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate

[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate (PubChem CID 61322933) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate
PubChem CID61322933
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate
SMILESCOCCNC(=O)C(C)OC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C13H19N3O4/c1-8(12(17)16-3-4-19-2)20-13(18)9-5-10(14)7-11(15)6-9/h5-8H,3-4,14-15H2,1-2H3,(H,16,17)
InChIKeyFLJZXUZNBGIQJP-UHFFFAOYSA-N
XLogP0.16
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate
CID 61322559
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-methylbenzoate
CID 61322293
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569640
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate
CID 61315810
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998609
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974565
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate
CID 61314358
3,5-diamino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61109542
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851040
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate
CID 61322206
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975813
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 87160018

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate?
The IUPAC name of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate (CID 61322933) is [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate.
What is the SMILES notation for [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate?
The canonical SMILES for [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate is COCCNC(=O)C(C)OC(=O)c1cc(N)cc(N)c1.
What is the InChIKey of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate?
The InChIKey is FLJZXUZNBGIQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(12(17)16-3-4-19-2)20-13(18)9-5-10(14)7-11(15)6-9/h5-8H,3-4,14-15H2,1-2H3,(H,16,17).
What are the key properties of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate?
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate has a molecular weight of 281.31 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate is sourced from PubChem (CID 61322933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).