N-benzyl-5-morpholin-4-yl-2,4-dinitroaniline

C17H18N4O5 — CID 3128186

IUPACN-benzyl-5-morpholin-4-yl-2,4-dinitroaniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCOCC2)cc1NCc1ccccc1
InChIInChI=1S/C17H18N4O5/c22-20(23)15-11-17(21(24)25)16(19-6-8-26-9-7-19)10-14(15)18-12-13-4-2-1-3-5-13/h1-5,10-11,18H,6-9,12H2
InChIKeyIKGDUXGZBQUTJU-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.95
Rot. Bonds6

About N-benzyl-5-morpholin-4-yl-2,4-dinitroaniline

N-benzyl-5-morpholin-4-yl-2,4-dinitroaniline (PubChem CID 3128186) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-benzyl-5-morpholin-4-yl-2,4-dinitroaniline.

Molecular Properties

Compound NameN-benzyl-5-morpholin-4-yl-2,4-dinitroaniline
PubChem CID3128186
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC NameN-benzyl-5-morpholin-4-yl-2,4-dinitroaniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCOCC2)cc1NCc1ccccc1
InChIInChI=1S/C17H18N4O5/c22-20(23)15-11-17(21(24)25)16(19-6-8-26-9-7-19)10-14(15)18-12-13-4-2-1-3-5-13/h1-5,10-11,18H,6-9,12H2
InChIKeyIKGDUXGZBQUTJU-UHFFFAOYSA-N
XLogP2.95
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-benzyl-5-morpholin-4-yl-2,4-dinitroaniline 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 N-benzyl-5-morpholin-4-yl-2,4-dinitroaniline?
The IUPAC name of N-benzyl-5-morpholin-4-yl-2,4-dinitroaniline (CID 3128186) is N-benzyl-5-morpholin-4-yl-2,4-dinitroaniline.
What is the SMILES notation for N-benzyl-5-morpholin-4-yl-2,4-dinitroaniline?
The canonical SMILES for N-benzyl-5-morpholin-4-yl-2,4-dinitroaniline is O=[N+]([O-])c1cc([N+](=O)[O-])c(N2CCOCC2)cc1NCc1ccccc1.
What is the InChIKey of N-benzyl-5-morpholin-4-yl-2,4-dinitroaniline?
The InChIKey is IKGDUXGZBQUTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c22-20(23)15-11-17(21(24)25)16(19-6-8-26-9-7-19)10-14(15)18-12-13-4-2-1-3-5-13/h1-5,10-11,18H,6-9,12H2.
What are the key properties of N-benzyl-5-morpholin-4-yl-2,4-dinitroaniline?
N-benzyl-5-morpholin-4-yl-2,4-dinitroaniline has a molecular weight of 358.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-morpholin-4-yl-2,4-dinitroaniline is sourced from PubChem (CID 3128186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).