[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C21H22N4O7 — CID 16796841

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C21H22N4O7/c1-14(26)22-15-2-4-16(5-3-15)23-20(27)13-32-21(28)18-12-17(25(29)30)6-7-19(18)24-8-10-31-11-9-24/h2-7,12H,8-11,13H2,1H3,(H,22,26)(H,23,27)
InChIKeyJEQIRWZBEDMXQJ-UHFFFAOYSA-N
MW442.43 g/mol
LogP2.19
Rot. Bonds7

About [2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 16796841) has the molecular formula C21H22N4O7 and a molecular weight of 442.43 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID16796841
Molecular FormulaC21H22N4O7
Molecular Weight442.43 g/mol
Exact Mass442.15
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIInChI=1S/C21H22N4O7/c1-14(26)22-15-2-4-16(5-3-15)23-20(27)13-32-21(28)18-12-17(25(29)30)6-7-19(18)24-8-10-31-11-9-24/h2-7,12H,8-11,13H2,1H3,(H,22,26)(H,23,27)
InChIKeyJEQIRWZBEDMXQJ-UHFFFAOYSA-N
XLogP2.19
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze [2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181204
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 18075404
[2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542140
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542152
[2-(4-fluoroanilino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837390
[2-(2-iodoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542090
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959003
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 29181213
[2-oxo-2-(2-phenylethylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542151
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 35777368

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 16796841) is [2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is JEQIRWZBEDMXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O7/c1-14(26)22-15-2-4-16(5-3-15)23-20(27)13-32-21(28)18-12-17(25(29)30)6-7-19(18)24-8-10-31-11-9-24/h2-7,12H,8-11,13H2,1H3,(H,22,26)(H,23,27).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 442.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 16796841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).