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

C26H29N3O2 — CID 23647045

IUPAC3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-ethylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)CC1C
InChIInChI=1S/C26H29N3O2/c1-3-19-16-20(12-13-21(19)26-17(2)14-25(31)28-29-26)27-23-10-7-11-24(30)22(23)15-18-8-5-4-6-9-18/h4-6,8-9,12-13,16-17,27H,3,7,10-11,14-15H2,1-2H3,(H,28,31)
InChIKeyVIKLRIJSXPFHQE-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.77
Rot. Bonds6

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

3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-ethylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 23647045) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-ethylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-ethylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID23647045
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-ethylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)CC1C
InChIInChI=1S/C26H29N3O2/c1-3-19-16-20(12-13-21(19)26-17(2)14-25(31)28-29-26)27-23-10-7-11-24(30)22(23)15-18-8-5-4-6-9-18/h4-6,8-9,12-13,16-17,27H,3,7,10-11,14-15H2,1-2H3,(H,28,31)
InChIKeyVIKLRIJSXPFHQE-UHFFFAOYSA-N
XLogP4.77
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.77
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-ethylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-ethylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 23647045) is 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-ethylphenyl]-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-ethylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-ethylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CCc1cc(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-ethylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is VIKLRIJSXPFHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-3-19-16-20(12-13-21(19)26-17(2)14-25(31)28-29-26)27-23-10-7-11-24(30)22(23)15-18-8-5-4-6-9-18/h4-6,8-9,12-13,16-17,27H,3,7,10-11,14-15H2,1-2H3,(H,28,31).
What are the key properties of 3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-ethylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[(2-benzyl-3-oxocyclohexen-1-yl)amino]-2-ethylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 415.54 g/mol, XLogP of 4.77, 6 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-ethylphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 23647045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).