2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide

C22H22IN5O — CID 41077662

IUPAC2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
SMILESCN1CCN(c2ccc(-c3cccc(NC(=O)c4ccccc4I)c3)nn2)CC1
InChIInChI=1S/C22H22IN5O/c1-27-11-13-28(14-12-27)21-10-9-20(25-26-21)16-5-4-6-17(15-16)24-22(29)18-7-2-3-8-19(18)23/h2-10,15H,11-14H2,1H3,(H,24,29)
InChIKeyIQXAWXOYXQXYSM-UHFFFAOYSA-N
MW499.36 g/mol
LogP3.75
Rot. Bonds4

About 2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide

2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide (PubChem CID 41077662) has the molecular formula C22H22IN5O and a molecular weight of 499.36 g/mol. Its IUPAC name is 2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
PubChem CID41077662
Molecular FormulaC22H22IN5O
Molecular Weight499.36 g/mol
Exact Mass499.09
IUPAC Name2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
SMILESCN1CCN(c2ccc(-c3cccc(NC(=O)c4ccccc4I)c3)nn2)CC1
InChIInChI=1S/C22H22IN5O/c1-27-11-13-28(14-12-27)21-10-9-20(25-26-21)16-5-4-6-17(15-16)24-22(29)18-7-2-3-8-19(18)23/h2-10,15H,11-14H2,1H3,(H,24,29)
InChIKeyIQXAWXOYXQXYSM-UHFFFAOYSA-N
XLogP3.75
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 7422407
N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-phenylacetamide
CID 7593151
2-bromo-N-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 41078004
2-bromo-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 41077710
2-chloro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-4-nitrobenzamide
CID 41077615
2-bromo-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 41077570
(2R)-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-phenylbutanamide
CID 7593177
1-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 43992106
6-bromo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-2-oxochromene-3-carboxamide
CID 41077653
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide
CID 43991324
2-ethoxy-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]benzamide
CID 7422477
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide
CID 7593249

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide?
The IUPAC name of 2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide (CID 41077662) is 2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide.
What is the SMILES notation for 2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide?
The canonical SMILES for 2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide is CN1CCN(c2ccc(-c3cccc(NC(=O)c4ccccc4I)c3)nn2)CC1.
What is the InChIKey of 2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide?
The InChIKey is IQXAWXOYXQXYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN5O/c1-27-11-13-28(14-12-27)21-10-9-20(25-26-21)16-5-4-6-17(15-16)24-22(29)18-7-2-3-8-19(18)23/h2-10,15H,11-14H2,1H3,(H,24,29).
What are the key properties of 2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide?
2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide has a molecular weight of 499.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 41077662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).