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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Related Compounds

3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 30598182
N'-[3-(2,4-dimethylphenyl)propanoyl]-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 41453316
4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one
CID 43038180
3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide
CID 42942523
3-[(2,5-dimethylphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 2662201
3-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 18156568
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463029
N-(2,4-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2704863
N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7979951
3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 3450675
N-methyl-N-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51158160
4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one
CID 43046449

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).