[2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate

C14H20N2O3 — CID 104538497

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC(=O)NC(C)C)cc1N
InChIInChI=1S/C14H20N2O3/c1-8(2)16-13(17)7-19-14(18)11-6-12(15)10(4)5-9(11)3/h5-6,8H,7,15H2,1-4H3,(H,16,17)
InChIKeyWFPSUDMLDQJQHM-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.57
Rot. Bonds4

About [2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate

[2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate (PubChem CID 104538497) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate
PubChem CID104538497
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC(=O)NC(C)C)cc1N
InChIInChI=1S/C14H20N2O3/c1-8(2)16-13(17)7-19-14(18)11-6-12(15)10(4)5-9(11)3/h5-6,8H,7,15H2,1-4H3,(H,16,17)
InChIKeyWFPSUDMLDQJQHM-UHFFFAOYSA-N
XLogP1.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.57
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

[3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate
CID 102706150
[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 60665621
[2-oxo-2-(propan-2-ylamino)ethyl] 2,4-diaminobenzoate
CID 61322545
[2-(cyclopropylmethylamino)-2-oxoethyl] 5-amino-2,4-dimethylbenzoate
CID 102706148
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 5-amino-2,4-dimethylbenzoate
CID 102706272
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate
CID 2416256
2-methoxyethyl 5-amino-2,4-dimethylbenzoate
CID 104538496
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837373
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-5-fluorobenzoate
CID 8987106
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 7444568
[2-oxo-2-(propan-2-ylamino)ethyl] 3-aminothiophene-2-carboxylate
CID 61316599
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519664

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate (CID 104538497) is [2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate is Cc1cc(C)c(C(=O)OCC(=O)NC(C)C)cc1N.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate?
The InChIKey is WFPSUDMLDQJQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8(2)16-13(17)7-19-14(18)11-6-12(15)10(4)5-9(11)3/h5-6,8H,7,15H2,1-4H3,(H,16,17).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate has a molecular weight of 264.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 5-amino-2,4-dimethylbenzoate is sourced from PubChem (CID 104538497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).