(2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate

C17H21N3O7 — CID 3447737

IUPAC(2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(OCC(=O)N1CCOCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O7/c21-16(19-5-9-26-10-6-19)12-27-17(22)13-1-2-14(15(11-13)20(23)24)18-3-7-25-8-4-18/h1-2,11H,3-10,12H2
InChIKeyUNEHDXLCONOHFK-UHFFFAOYSA-N
MW379.37 g/mol
LogP0.45
Rot. Bonds5

About (2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate

(2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 3447737) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID3447737
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(OCC(=O)N1CCOCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O7/c21-16(19-5-9-26-10-6-19)12-27-17(22)13-1-2-14(15(11-13)20(23)24)18-3-7-25-8-4-18/h1-2,11H,3-10,12H2
InChIKeyUNEHDXLCONOHFK-UHFFFAOYSA-N
XLogP0.45
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate (CID 3447737) is (2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate is O=C(OCC(=O)N1CCOCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is UNEHDXLCONOHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c21-16(19-5-9-26-10-6-19)12-27-17(22)13-1-2-14(15(11-13)20(23)24)18-3-7-25-8-4-18/h1-2,11H,3-10,12H2.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate?
(2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 379.37 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 3447737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).