[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate

C16H20N2O4 — CID 9201990

IUPAC[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate
SMILESCC(C)OCCCNC(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O4/c1-12(2)21-9-3-8-18-15(19)11-22-16(20)14-6-4-13(10-17)5-7-14/h4-7,12H,3,8-9,11H2,1-2H3,(H,18,19)
InChIKeyZBSVQHMGQKIYDA-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.65
Rot. Bonds8

About [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate

[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate (PubChem CID 9201990) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate
PubChem CID9201990
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate
SMILESCC(C)OCCCNC(=O)COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O4/c1-12(2)21-9-3-8-18-15(19)11-22-16(20)14-6-4-13(10-17)5-7-14/h4-7,12H,3,8-9,11H2,1-2H3,(H,18,19)
InChIKeyZBSVQHMGQKIYDA-UHFFFAOYSA-N
XLogP1.65
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 18272291
[2-(2-methylpropylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2432900
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate
CID 9016157
[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592389
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-cyanobenzoate
CID 7716956
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 4-cyanobenzoate
CID 9201972
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 18202688
[2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 9201983
[2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate
CID 60625420
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 8511836
[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 71820622
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate?
The IUPAC name of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate (CID 9201990) is [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate?
The canonical SMILES for [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate is CC(C)OCCCNC(=O)COC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate?
The InChIKey is ZBSVQHMGQKIYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-12(2)21-9-3-8-18-15(19)11-22-16(20)14-6-4-13(10-17)5-7-14/h4-7,12H,3,8-9,11H2,1-2H3,(H,18,19).
What are the key properties of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate?
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate has a molecular weight of 304.35 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate is sourced from PubChem (CID 9201990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).