N-(1-benzyl-2-pyridinylidene)-4-methyl-3-nitrobenzamide

C20H17N3O3 — CID 60584673

IUPACN-(1-benzyl-2-pyridinylidene)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)/N=c2/ccccn2Cc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O3/c1-15-10-11-17(13-18(15)23(25)26)20(24)21-19-9-5-6-12-22(19)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3/b21-19-
InChIKeyZLAUEAFIUWHVTB-VZCXRCSSSA-N
MW347.37 g/mol
LogP3.49
Rot. Bonds4

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

N-(1-benzyl-2-pyridinylidene)-4-methyl-3-nitrobenzamide (PubChem CID 60584673) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is N-(1-benzyl-2-pyridinylidene)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-benzyl-2-pyridinylidene)-4-methyl-3-nitrobenzamide
PubChem CID60584673
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC NameN-(1-benzyl-2-pyridinylidene)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)/N=c2/ccccn2Cc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O3/c1-15-10-11-17(13-18(15)23(25)26)20(24)21-19-9-5-6-12-22(19)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3/b21-19-
InChIKeyZLAUEAFIUWHVTB-VZCXRCSSSA-N
XLogP3.49
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-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

Related Compounds

4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide
CID 51212999
N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide
CID 78813527
N-(1-benzyl-2-pyridinylidene)-1-methyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 86844755
N-[(1-benzylpyrrol-2-yl)methyl]-N-butan-2-yl-4-methyl-3-nitrobenzamide
CID 42764421
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 4618211
N-(1-benzyl-2-pyridinylidene)imidazo[1,2-a]pyridine-6-carboxamide
CID 56785417
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 19323545
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
ethane;4-methyl-3-nitrobenzamide
CID 143806264
1-(4-methyl-3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2106345

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2-pyridinylidene)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(1-benzyl-2-pyridinylidene)-4-methyl-3-nitrobenzamide (CID 60584673) is N-(1-benzyl-2-pyridinylidene)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1-benzyl-2-pyridinylidene)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1-benzyl-2-pyridinylidene)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)/N=c2/ccccn2Cc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-benzyl-2-pyridinylidene)-4-methyl-3-nitrobenzamide?
The InChIKey is ZLAUEAFIUWHVTB-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-15-10-11-17(13-18(15)23(25)26)20(24)21-19-9-5-6-12-22(19)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3/b21-19-.
What are the key properties of N-(1-benzyl-2-pyridinylidene)-4-methyl-3-nitrobenzamide?
N-(1-benzyl-2-pyridinylidene)-4-methyl-3-nitrobenzamide has a molecular weight of 347.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2-pyridinylidene)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 60584673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).