5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide

C16H21N5O6 — CID 11383396

IUPAC5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
SMILESO=C(NCCCN1CCOCC1)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O6/c22-16(17-2-1-3-18-6-8-27-9-7-18)12-10-14(19-4-5-19)15(21(25)26)11-13(12)20(23)24/h10-11H,1-9H2,(H,17,22)
InChIKeyYMZGQAJEZFWUEF-UHFFFAOYSA-N
MW379.37 g/mol
LogP0.78
Rot. Bonds8

About 5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide

5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide (PubChem CID 11383396) has the molecular formula C16H21N5O6 and a molecular weight of 379.37 g/mol. Its IUPAC name is 5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide.

Molecular Properties

Compound Name5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
PubChem CID11383396
Molecular FormulaC16H21N5O6
Molecular Weight379.37 g/mol
Exact Mass379.15
IUPAC Name5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
SMILESO=C(NCCCN1CCOCC1)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O6/c22-16(17-2-1-3-18-6-8-27-9-7-18)12-10-14(19-4-5-19)15(21(25)26)11-13(12)20(23)24/h10-11H,1-9H2,(H,17,22)
InChIKeyYMZGQAJEZFWUEF-UHFFFAOYSA-N
XLogP0.78
TPSA130.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide 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 5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide?
The IUPAC name of 5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide (CID 11383396) is 5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide.
What is the SMILES notation for 5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide?
The canonical SMILES for 5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide is O=C(NCCCN1CCOCC1)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide?
The InChIKey is YMZGQAJEZFWUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O6/c22-16(17-2-1-3-18-6-8-27-9-7-18)12-10-14(19-4-5-19)15(21(25)26)11-13(12)20(23)24/h10-11H,1-9H2,(H,17,22).
What are the key properties of 5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide?
5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide has a molecular weight of 379.37 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aziridin-1-yl)-N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide is sourced from PubChem (CID 11383396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).