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

C22H23N5O3 — CID 86873608

IUPAC3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCN1CCN(c2ccc(NC(=O)c3cccc(-n4[nH]c(=O)ccc4=O)c3)cc2)CC1
InChIInChI=1S/C22H23N5O3/c1-25-11-13-26(14-12-25)18-7-5-17(6-8-18)23-22(30)16-3-2-4-19(15-16)27-21(29)10-9-20(28)24-27/h2-10,15H,11-14H2,1H3,(H,23,30)(H,24,28)
InChIKeySOPBXLZWHYJWJU-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.53
Rot. Bonds4

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

3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 86873608) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
PubChem CID86873608
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCN1CCN(c2ccc(NC(=O)c3cccc(-n4[nH]c(=O)ccc4=O)c3)cc2)CC1
InChIInChI=1S/C22H23N5O3/c1-25-11-13-26(14-12-25)18-7-5-17(6-8-18)23-22(30)16-3-2-4-19(15-16)27-21(29)10-9-20(28)24-27/h2-10,15H,11-14H2,1H3,(H,23,30)(H,24,28)
InChIKeySOPBXLZWHYJWJU-UHFFFAOYSA-N
XLogP1.53
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
CID 11394069
N-[1-(4-tert-butylphenyl)piperidin-4-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide
CID 86873553
3-(2,2-dimethylpropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 35371656
1-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-oxopyridine-3-carboxamide
CID 110693106
N-[(1R)-1-cyclopropylethyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide
CID 97210915
3-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 834145
3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 113199321
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide
CID 11316678
4-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 142713208
N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756617
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide (CID 86873608) is 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide is CN1CCN(c2ccc(NC(=O)c3cccc(-n4[nH]c(=O)ccc4=O)c3)cc2)CC1.
What is the InChIKey of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is SOPBXLZWHYJWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-25-11-13-26(14-12-25)18-7-5-17(6-8-18)23-22(30)16-3-2-4-19(15-16)27-21(29)10-9-20(28)24-27/h2-10,15H,11-14H2,1H3,(H,23,30)(H,24,28).
What are the key properties of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 405.46 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 86873608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).