[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate

C18H28N2O4 — CID 46617983

IUPAC[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NCCO)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C18H28N2O4/c1-12(2)20(13(3)4)17(22)14(5)24-18(23)15-8-6-7-9-16(15)19-10-11-21/h6-9,12-14,19,21H,10-11H2,1-5H3
InChIKeyNZYZSIMTDJPVDT-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.28
Rot. Bonds8

About [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate

[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 46617983) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
PubChem CID46617983
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NCCO)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C18H28N2O4/c1-12(2)20(13(3)4)17(22)14(5)24-18(23)15-8-6-7-9-16(15)19-10-11-21/h6-9,12-14,19,21H,10-11H2,1-5H3
InChIKeyNZYZSIMTDJPVDT-UHFFFAOYSA-N
XLogP2.28
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602760
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602871
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976766
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 55308815
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602942
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602890
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602707
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602848
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 40955639
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-hydroxyethylamino)benzoate
CID 7603264
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 55416734
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602411

Frequently Asked Questions

What is the IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate (CID 46617983) is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate is CC(OC(=O)c1ccccc1NCCO)C(=O)N(C(C)C)C(C)C.
What is the InChIKey of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is NZYZSIMTDJPVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-12(2)20(13(3)4)17(22)14(5)24-18(23)15-8-6-7-9-16(15)19-10-11-21/h6-9,12-14,19,21H,10-11H2,1-5H3.
What are the key properties of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate?
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 336.43 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 46617983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).