3-[4-(6-ethylpyridazin-3-yl)phenoxy]-N'-hydroxy-4-[(2-oxo-1H-pyridin-3-yl)methyl]benzenecarboximidamide

C25H23N5O3 — CID 136934288

IUPAC3-[4-(6-ethylpyridazin-3-yl)phenoxy]-N'-hydroxy-4-[(2-oxo-1H-pyridin-3-yl)methyl]benzenecarboximidamide
SMILESCCc1ccc(-c2ccc(Oc3cc(C(N)=NO)ccc3Cc3ccc[nH]c3=O)cc2)nn1
InChIInChI=1S/C25H23N5O3/c1-2-20-9-12-22(29-28-20)16-7-10-21(11-8-16)33-23-15-18(24(26)30-32)6-5-17(23)14-19-4-3-13-27-25(19)31/h3-13,15,32H,2,14H2,1H3,(H2,26,30)(H,27,31)
InChIKeyJYQFDUBRFJJDNE-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.87
Rot. Bonds7

About 3-[4-(6-ethylpyridazin-3-yl)phenoxy]-N'-hydroxy-4-[(2-oxo-1H-pyridin-3-yl)methyl]benzenecarboximidamide

3-[4-(6-ethylpyridazin-3-yl)phenoxy]-N'-hydroxy-4-[(2-oxo-1H-pyridin-3-yl)methyl]benzenecarboximidamide (PubChem CID 136934288) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[4-(6-ethylpyridazin-3-yl)phenoxy]-N'-hydroxy-4-[(2-oxo-1H-pyridin-3-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[4-(6-ethylpyridazin-3-yl)phenoxy]-N'-hydroxy-4-[(2-oxo-1H-pyridin-3-yl)methyl]benzenecarboximidamide
PubChem CID136934288
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name3-[4-(6-ethylpyridazin-3-yl)phenoxy]-N'-hydroxy-4-[(2-oxo-1H-pyridin-3-yl)methyl]benzenecarboximidamide
SMILESCCc1ccc(-c2ccc(Oc3cc(C(N)=NO)ccc3Cc3ccc[nH]c3=O)cc2)nn1
InChIInChI=1S/C25H23N5O3/c1-2-20-9-12-22(29-28-20)16-7-10-21(11-8-16)33-23-15-18(24(26)30-32)6-5-17(23)14-19-4-3-13-27-25(19)31/h3-13,15,32H,2,14H2,1H3,(H2,26,30)(H,27,31)
InChIKeyJYQFDUBRFJJDNE-UHFFFAOYSA-N
XLogP3.87
TPSA126.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-[4-(6-ethylpyridazin-3-yl)phenoxy]-N'-hydroxy-4-[(2-oxo-1H-pyridin-3-yl)methyl]benzenecarboximidamide?
The IUPAC name of 3-[4-(6-ethylpyridazin-3-yl)phenoxy]-N'-hydroxy-4-[(2-oxo-1H-pyridin-3-yl)methyl]benzenecarboximidamide (CID 136934288) is 3-[4-(6-ethylpyridazin-3-yl)phenoxy]-N'-hydroxy-4-[(2-oxo-1H-pyridin-3-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[4-(6-ethylpyridazin-3-yl)phenoxy]-N'-hydroxy-4-[(2-oxo-1H-pyridin-3-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 3-[4-(6-ethylpyridazin-3-yl)phenoxy]-N'-hydroxy-4-[(2-oxo-1H-pyridin-3-yl)methyl]benzenecarboximidamide is CCc1ccc(-c2ccc(Oc3cc(C(N)=NO)ccc3Cc3ccc[nH]c3=O)cc2)nn1.
What is the InChIKey of 3-[4-(6-ethylpyridazin-3-yl)phenoxy]-N'-hydroxy-4-[(2-oxo-1H-pyridin-3-yl)methyl]benzenecarboximidamide?
The InChIKey is JYQFDUBRFJJDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-2-20-9-12-22(29-28-20)16-7-10-21(11-8-16)33-23-15-18(24(26)30-32)6-5-17(23)14-19-4-3-13-27-25(19)31/h3-13,15,32H,2,14H2,1H3,(H2,26,30)(H,27,31).
What are the key properties of 3-[4-(6-ethylpyridazin-3-yl)phenoxy]-N'-hydroxy-4-[(2-oxo-1H-pyridin-3-yl)methyl]benzenecarboximidamide?
3-[4-(6-ethylpyridazin-3-yl)phenoxy]-N'-hydroxy-4-[(2-oxo-1H-pyridin-3-yl)methyl]benzenecarboximidamide has a molecular weight of 441.49 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-ethylpyridazin-3-yl)phenoxy]-N'-hydroxy-4-[(2-oxo-1H-pyridin-3-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 136934288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).