[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate

C14H20N2O3 — CID 61322206

IUPAC[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate
SMILESCCCNC(=O)C(C)OC(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C14H20N2O3/c1-4-7-16-13(17)10(3)19-14(18)11-5-6-12(15)9(2)8-11/h5-6,8,10H,4,7,15H2,1-3H3,(H,16,17)
InChIKeyZLQALNQRINWEPA-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.65
Rot. Bonds5

About [1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate

[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate (PubChem CID 61322206) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is [1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate
PubChem CID61322206
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate
SMILESCCCNC(=O)C(C)OC(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C14H20N2O3/c1-4-7-16-13(17)10(3)19-14(18)11-5-6-12(15)9(2)8-11/h5-6,8,10H,4,7,15H2,1-3H3,(H,16,17)
InChIKeyZLQALNQRINWEPA-UHFFFAOYSA-N
XLogP1.65
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.65
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

[1-(butylamino)-1-oxopropan-2-yl] 3-amino-4-bromobenzoate
CID 61322897
[1-oxo-1-(propylamino)propan-2-yl] naphthalene-2-carboxylate
CID 18090823
[1-oxo-1-(propylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18092071
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-3-methylbenzoate
CID 61322016
4-methylpentan-2-yl 4-amino-3-methylbenzoate
CID 61278819
[1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate
CID 18169670
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 60720823
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-amino-3-chlorobenzoate
CID 78998309
ethyl 4-amino-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzoate
CID 82776751
[1-oxo-1-(pentan-2-ylamino)propan-2-yl] 4-amino-3-chlorobenzoate
CID 78997020
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 8884838
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate
CID 61239178

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate?
The IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate (CID 61322206) is [1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate.
What is the SMILES notation for [1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate?
The canonical SMILES for [1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate is CCCNC(=O)C(C)OC(=O)c1ccc(N)c(C)c1.
What is the InChIKey of [1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate?
The InChIKey is ZLQALNQRINWEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-7-16-13(17)10(3)19-14(18)11-5-6-12(15)9(2)8-11/h5-6,8,10H,4,7,15H2,1-3H3,(H,16,17).
What are the key properties of [1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate?
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate has a molecular weight of 264.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate is sourced from PubChem (CID 61322206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).