4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide

C21H19N3O4 — CID 51212999

IUPAC4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)/N=c2/ccccn2Cc2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O4/c1-15-6-8-16(9-7-15)14-23-12-4-3-5-20(23)22-21(25)17-10-11-19(28-2)18(13-17)24(26)27/h3-13H,14H2,1-2H3/b22-20-
InChIKeyZFCDOUQNNICPGW-XDOYNYLZSA-N
MW377.40 g/mol
LogP3.50
Rot. Bonds5

About 4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide

4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide (PubChem CID 51212999) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide
PubChem CID51212999
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)/N=c2/ccccn2Cc2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O4/c1-15-6-8-16(9-7-15)14-23-12-4-3-5-20(23)22-21(25)17-10-11-19(28-2)18(13-17)24(26)27/h3-13H,14H2,1-2H3/b22-20-
InChIKeyZFCDOUQNNICPGW-XDOYNYLZSA-N
XLogP3.50
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide (CID 51212999) is 4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide is COc1ccc(C(=O)/N=c2/ccccn2Cc2ccc(C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide?
The InChIKey is ZFCDOUQNNICPGW-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-15-6-8-16(9-7-15)14-23-12-4-3-5-20(23)22-21(25)17-10-11-19(28-2)18(13-17)24(26)27/h3-13H,14H2,1-2H3/b22-20-.
What are the key properties of 4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide?
4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide has a molecular weight of 377.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-[(4-methylphenyl)methyl]-2-pyridinylidene]-3-nitrobenzamide is sourced from PubChem (CID 51212999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).