[2-(3-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C21H23N3O6 — CID 24982398

IUPAC[2-(3-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCCc1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1
InChIInChI=1S/C21H23N3O6/c1-2-15-4-3-5-16(12-15)22-20(25)14-30-21(26)18-13-17(24(27)28)6-7-19(18)23-8-10-29-11-9-23/h3-7,12-13H,2,8-11,14H2,1H3,(H,22,25)
InChIKeySWTLYKQQYNNISQ-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.79
Rot. Bonds7

About [2-(3-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-(3-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 24982398) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-(3-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(3-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID24982398
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name[2-(3-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCCc1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1
InChIInChI=1S/C21H23N3O6/c1-2-15-4-3-5-16(12-15)22-20(25)14-30-21(26)18-13-17(24(27)28)6-7-19(18)23-8-10-29-11-9-23/h3-7,12-13H,2,8-11,14H2,1H3,(H,22,25)
InChIKeySWTLYKQQYNNISQ-UHFFFAOYSA-N
XLogP2.79
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.79
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-(3-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 24982398) is [2-(3-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(3-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(3-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is CCc1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1.
What is the InChIKey of [2-(3-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is SWTLYKQQYNNISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-2-15-4-3-5-16(12-15)22-20(25)14-30-21(26)18-13-17(24(27)28)6-7-19(18)23-8-10-29-11-9-23/h3-7,12-13H,2,8-11,14H2,1H3,(H,22,25).
What are the key properties of [2-(3-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(3-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 413.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 24982398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).