3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide

C21H24N4O2 — CID 17458159

IUPAC3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCNC(=O)c1nn(CN(C)Cc2ccc(C)cc2C)c(=O)c2ccccc12
InChIInChI=1S/C21H24N4O2/c1-14-9-10-16(15(2)11-14)12-24(4)13-25-21(27)18-8-6-5-7-17(18)19(23-25)20(26)22-3/h5-11H,12-13H2,1-4H3,(H,22,26)
InChIKeyDGJDMXGUMURGGJ-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.46
Rot. Bonds5

About 3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide

3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 17458159) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
PubChem CID17458159
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCNC(=O)c1nn(CN(C)Cc2ccc(C)cc2C)c(=O)c2ccccc12
InChIInChI=1S/C21H24N4O2/c1-14-9-10-16(15(2)11-14)12-24(4)13-25-21(27)18-8-6-5-7-17(18)19(23-25)20(26)22-3/h5-11H,12-13H2,1-4H3,(H,22,26)
InChIKeyDGJDMXGUMURGGJ-UHFFFAOYSA-N
XLogP2.46
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide (CID 17458159) is 3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide is CNC(=O)c1nn(CN(C)Cc2ccc(C)cc2C)c(=O)c2ccccc12.
What is the InChIKey of 3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is DGJDMXGUMURGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14-9-10-16(15(2)11-14)12-24(4)13-25-21(27)18-8-6-5-7-17(18)19(23-25)20(26)22-3/h5-11H,12-13H2,1-4H3,(H,22,26).
What are the key properties of 3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide?
3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 17458159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).