N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide

C22H17N5O3 — CID 78813527

IUPACN-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(/N=c1/ccccn1Cc1ccccc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17N5O3/c28-22(18-9-10-19(20(14-18)27(29)30)26-13-11-23-16-26)24-21-8-4-5-12-25(21)15-17-6-2-1-3-7-17/h1-14,16H,15H2/b24-21-
InChIKeyKHTGLQNWYSMUKW-FLFQWRMESA-N
MW399.41 g/mol
LogP3.37
Rot. Bonds5

About N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide

N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 78813527) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID78813527
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC NameN-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(/N=c1/ccccn1Cc1ccccc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17N5O3/c28-22(18-9-10-19(20(14-18)27(29)30)26-13-11-23-16-26)24-21-8-4-5-12-25(21)15-17-6-2-1-3-7-17/h1-14,16H,15H2/b24-21-
InChIKeyKHTGLQNWYSMUKW-FLFQWRMESA-N
XLogP3.37
TPSA95.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide 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-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide (CID 78813527) is N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide is O=C(/N=c1/ccccn1Cc1ccccc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is KHTGLQNWYSMUKW-FLFQWRMESA-N. The full InChI is InChI=1S/C22H17N5O3/c28-22(18-9-10-19(20(14-18)27(29)30)26-13-11-23-16-26)24-21-8-4-5-12-25(21)15-17-6-2-1-3-7-17/h1-14,16H,15H2/b24-21-.
What are the key properties of N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide?
N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 399.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 78813527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).