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

C17H24N2O5 — CID 9016157

IUPAC[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C17H24N2O5/c1-12(2)23-10-4-9-18-16(21)11-24-17(22)14-5-7-15(8-6-14)19-13(3)20/h5-8,12H,4,9-11H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyFTOMGDCPAIDFNE-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.73
Rot. Bonds9

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

[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate (PubChem CID 9016157) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate
PubChem CID9016157
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C17H24N2O5/c1-12(2)23-10-4-9-18-16(21)11-24-17(22)14-5-7-15(8-6-14)19-13(3)20/h5-8,12H,4,9-11H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyFTOMGDCPAIDFNE-UHFFFAOYSA-N
XLogP1.73
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
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-(thiophene-2-carbonylamino)benzoate
CID 18202688
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-cyanobenzoate
CID 9201990
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 18272291
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986523
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-oxo-2-(propan-2-ylamino)ethyl] 4-acetamidobenzoate
CID 7654146
(2-oxo-2-propan-2-yloxyethyl) 4-acetamidobenzoate
CID 27011161
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949758
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
CID 7949725
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949759
propyl 4-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 115593329
[2-(3-methoxypropylamino)-2-oxoethyl] 4-aminobenzoate
CID 60625420

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate?
The IUPAC name of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate (CID 9016157) is [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)NCCCOC(C)C)cc1.
What is the InChIKey of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate?
The InChIKey is FTOMGDCPAIDFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-12(2)23-10-4-9-18-16(21)11-24-17(22)14-5-7-15(8-6-14)19-13(3)20/h5-8,12H,4,9-11H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate?
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-acetamidobenzoate has a molecular weight of 336.39 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 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-acetamidobenzoate is sourced from PubChem (CID 9016157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).