N-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide

C21H19N3O5 — CID 18582708

IUPACN-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc(=O)n(Cc3cccc([N+](=O)[O-])c3)c2)cc1
InChIInChI=1S/C21H19N3O5/c1-2-29-19-9-7-17(8-10-19)22-21(26)16-6-11-20(25)23(14-16)13-15-4-3-5-18(12-15)24(27)28/h3-12,14H,2,13H2,1H3,(H,22,26)
InChIKeyNVTAURXGCKOJMC-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.46
Rot. Bonds7

About N-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide

N-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide (PubChem CID 18582708) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide
PubChem CID18582708
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC NameN-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2ccc(=O)n(Cc3cccc([N+](=O)[O-])c3)c2)cc1
InChIInChI=1S/C21H19N3O5/c1-2-29-19-9-7-17(8-10-19)22-21(26)16-6-11-20(25)23(14-16)13-15-4-3-5-18(12-15)24(27)28/h3-12,14H,2,13H2,1H3,(H,22,26)
InChIKeyNVTAURXGCKOJMC-UHFFFAOYSA-N
XLogP3.46
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide (CID 18582708) is N-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide is CCOc1ccc(NC(=O)c2ccc(=O)n(Cc3cccc([N+](=O)[O-])c3)c2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide?
The InChIKey is NVTAURXGCKOJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-2-29-19-9-7-17(8-10-19)22-21(26)16-6-11-20(25)23(14-16)13-15-4-3-5-18(12-15)24(27)28/h3-12,14H,2,13H2,1H3,(H,22,26).
What are the key properties of N-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide?
N-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide has a molecular weight of 393.40 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-1-[(3-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 18582708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).