N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide

C20H18N4O4 — CID 7593622

IUPACN-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide
SMILESCCOc1ccc(-c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)nn1
InChIInChI=1S/C20H18N4O4/c1-3-28-19-10-9-17(22-23-19)14-5-4-6-16(11-14)21-20(25)15-8-7-13(2)18(12-15)24(26)27/h4-12H,3H2,1-2H3,(H,21,25)
InChIKeyKBCAYTAMVIASLD-UHFFFAOYSA-N
MW378.39 g/mol
LogP4.01
Rot. Bonds6

About N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide

N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide (PubChem CID 7593622) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide
PubChem CID7593622
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC NameN-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide
SMILESCCOc1ccc(-c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)nn1
InChIInChI=1S/C20H18N4O4/c1-3-28-19-10-9-17(22-23-19)14-5-4-6-16(11-14)21-20(25)15-8-7-13(2)18(12-15)24(26)27/h4-12H,3H2,1-2H3,(H,21,25)
InChIKeyKBCAYTAMVIASLD-UHFFFAOYSA-N
XLogP4.01
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 54.01
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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Related Compounds

N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methoxybenzamide
CID 7422519
N-[3-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-4-methyl-3-nitrobenzamide
CID 5154094
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 30677618
N-[3-(6-methoxypyridazin-3-yl)phenyl]-3-nitrobenzamide
CID 7422510
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-2,6-difluorobenzamide
CID 7593632
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839
2-ethoxy-N-[3-(6-ethoxypyridazin-3-yl)phenyl]benzamide
CID 7593638
4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide
CID 39035457
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 18575938
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419
3-ethoxy-4-methoxy-N-(4-methyl-3-nitrophenyl)benzamide
CID 26575664
N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 60629918

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide (CID 7593622) is N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide is CCOc1ccc(-c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)nn1.
What is the InChIKey of N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide?
The InChIKey is KBCAYTAMVIASLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-3-28-19-10-9-17(22-23-19)14-5-4-6-16(11-14)21-20(25)15-8-7-13(2)18(12-15)24(26)27/h4-12H,3H2,1-2H3,(H,21,25).
What are the key properties of N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide?
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 378.39 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 7593622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).