3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C25H27N3O2 — CID 23647042

IUPAC3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)CC1C
InChIInChI=1S/C25H27N3O2/c1-16-13-19(11-12-20(16)25-17(2)14-24(30)27-28-25)26-22-9-6-10-23(29)21(22)15-18-7-4-3-5-8-18/h3-5,7-8,11-13,17,26H,6,9-10,14-15H2,1-2H3,(H,27,30)
InChIKeyZWKIRZLOAJEGIY-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.52
Rot. Bonds5

About 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 23647042) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID23647042
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)CC1C
InChIInChI=1S/C25H27N3O2/c1-16-13-19(11-12-20(16)25-17(2)14-24(30)27-28-25)26-22-9-6-10-23(29)21(22)15-18-7-4-3-5-8-18/h3-5,7-8,11-13,17,26H,6,9-10,14-15H2,1-2H3,(H,27,30)
InChIKeyZWKIRZLOAJEGIY-UHFFFAOYSA-N
XLogP4.52
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 23647042) is 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is Cc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)CC1C.
What is the InChIKey of 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is ZWKIRZLOAJEGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-16-13-19(11-12-20(16)25-17(2)14-24(30)27-28-25)26-22-9-6-10-23(29)21(22)15-18-7-4-3-5-8-18/h3-5,7-8,11-13,17,26H,6,9-10,14-15H2,1-2H3,(H,27,30).
What are the key properties of 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 401.51 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-methylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 23647042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).