4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one

C26H27N3O — CID 43038180

IUPAC4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one
SMILESCc1ccc(CN(C)Cn2nc(-c3cc(C)ccc3C)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H27N3O/c1-18-10-13-21(14-11-18)16-28(4)17-29-26(30)23-8-6-5-7-22(23)25(27-29)24-15-19(2)9-12-20(24)3/h5-15H,16-17H2,1-4H3
InChIKeyJQNALBBIOBAXAH-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.08
Rot. Bonds5

About 4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one

4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one (PubChem CID 43038180) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one
PubChem CID43038180
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one
SMILESCc1ccc(CN(C)Cn2nc(-c3cc(C)ccc3C)c3ccccc3c2=O)cc1
InChIInChI=1S/C26H27N3O/c1-18-10-13-21(14-11-18)16-28(4)17-29-26(30)23-8-6-5-7-22(23)25(27-29)24-15-19(2)9-12-20(24)3/h5-15H,16-17H2,1-4H3
InChIKeyJQNALBBIOBAXAH-UHFFFAOYSA-N
XLogP5.08
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one?
The IUPAC name of 4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one (CID 43038180) is 4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one?
The canonical SMILES for 4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one is Cc1ccc(CN(C)Cn2nc(-c3cc(C)ccc3C)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one?
The InChIKey is JQNALBBIOBAXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-18-10-13-21(14-11-18)16-28(4)17-29-26(30)23-8-6-5-7-22(23)25(27-29)24-15-19(2)9-12-20(24)3/h5-15H,16-17H2,1-4H3.
What are the key properties of 4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one?
4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one has a molecular weight of 397.52 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one is sourced from PubChem (CID 43038180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).