2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3-one

C25H28N4O2 — CID 3245318

IUPAC2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cccc(C)c4)C(C)C3)n2)cc1
InChIInChI=1S/C25H28N4O2/c1-18-7-9-21(10-8-18)23-11-12-24(30)29(26-23)17-25(31)27-13-14-28(20(3)16-27)22-6-4-5-19(2)15-22/h4-12,15,20H,13-14,16-17H2,1-3H3
InChIKeyTWCDBPAVCJNNEC-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.26
Rot. Bonds4

About 2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3-one

2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3-one (PubChem CID 3245318) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3-one
PubChem CID3245318
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3-one
SMILESCc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cccc(C)c4)C(C)C3)n2)cc1
InChIInChI=1S/C25H28N4O2/c1-18-7-9-21(10-8-18)23-11-12-24(30)29(26-23)17-25(31)27-13-14-28(20(3)16-27)22-6-4-5-19(2)15-22/h4-12,15,20H,13-14,16-17H2,1-3H3
InChIKeyTWCDBPAVCJNNEC-UHFFFAOYSA-N
XLogP3.26
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3-one?
The IUPAC name of 2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3-one (CID 3245318) is 2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3-one?
The canonical SMILES for 2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3-one is Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCN(c4cccc(C)c4)C(C)C3)n2)cc1.
What is the InChIKey of 2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3-one?
The InChIKey is TWCDBPAVCJNNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-18-7-9-21(10-8-18)23-11-12-24(30)29(26-23)17-25(31)27-13-14-28(20(3)16-27)22-6-4-5-19(2)15-22/h4-12,15,20H,13-14,16-17H2,1-3H3.
What are the key properties of 2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3-one?
2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3-one has a molecular weight of 416.53 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(4-methylphenyl)pyridazin-3-one is sourced from PubChem (CID 3245318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).