[2-[benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C21H23N3O6 — CID 24982449

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H23N3O6/c1-22(14-16-5-3-2-4-6-16)20(25)15-30-21(26)18-13-17(24(27)28)7-8-19(18)23-9-11-29-12-10-23/h2-8,13H,9-12,14-15H2,1H3
InChIKeyXDHOZWGSDVCART-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.25
Rot. Bonds7

About [2-[benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 24982449) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID24982449
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H23N3O6/c1-22(14-16-5-3-2-4-6-16)20(25)15-30-21(26)18-13-17(24(27)28)7-8-19(18)23-9-11-29-12-10-23/h2-8,13H,9-12,14-15H2,1H3
InChIKeyXDHOZWGSDVCART-UHFFFAOYSA-N
XLogP2.25
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
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-[benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 24982449) is [2-[benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is CN(Cc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is XDHOZWGSDVCART-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-22(14-16-5-3-2-4-6-16)20(25)15-30-21(26)18-13-17(24(27)28)7-8-19(18)23-9-11-29-12-10-23/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 413.43 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 24982449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).