[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate

C22H25N3O6 — CID 24687295

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C22H25N3O6/c1-15(2)17-5-3-4-6-19(17)23-21(26)14-31-22(27)18-13-16(25(28)29)7-8-20(18)24-9-11-30-12-10-24/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,26)
InChIKeyRKYYMFODRDXBAV-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.35
Rot. Bonds7

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 24687295) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID24687295
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C22H25N3O6/c1-15(2)17-5-3-4-6-19(17)23-21(26)14-31-22(27)18-13-16(25(28)29)7-8-20(18)24-9-11-30-12-10-24/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,26)
InChIKeyRKYYMFODRDXBAV-UHFFFAOYSA-N
XLogP3.35
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 24687295) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate is CC(C)c1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is RKYYMFODRDXBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-15(2)17-5-3-4-6-19(17)23-21(26)14-31-22(27)18-13-16(25(28)29)7-8-20(18)24-9-11-30-12-10-24/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,26).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 427.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 24687295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).