[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate

C13H17N3O4 — CID 60625551

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C13H17N3O4/c1-3-15-13(19)16-11(17)8(2)20-12(18)9-4-6-10(14)7-5-9/h4-8H,3,14H2,1-2H3,(H2,15,16,17,19)
InChIKeyGSNXIOOWCCRDDM-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.66
Rot. Bonds4

About [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate (PubChem CID 60625551) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
PubChem CID60625551
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1ccc(N)cc1
InChIInChI=1S/C13H17N3O4/c1-3-15-13(19)16-11(17)8(2)20-12(18)9-4-6-10(14)7-5-9/h4-8H,3,14H2,1-2H3,(H2,15,16,17,19)
InChIKeyGSNXIOOWCCRDDM-UHFFFAOYSA-N
XLogP0.66
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781123
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 40619590
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate
CID 95788326
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 3976033
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514633
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 15978144
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585392
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-aminobenzoate
CID 7781331
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 2557534
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2-oxopiperidin-1-yl)benzoate
CID 55441655
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 2503937

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate (CID 60625551) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate is CCNC(=O)NC(=O)C(C)OC(=O)c1ccc(N)cc1.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate?
The InChIKey is GSNXIOOWCCRDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-3-15-13(19)16-11(17)8(2)20-12(18)9-4-6-10(14)7-5-9/h4-8H,3,14H2,1-2H3,(H2,15,16,17,19).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate has a molecular weight of 279.30 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate is sourced from PubChem (CID 60625551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).