2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one

C22H25N3O — CID 36698797

IUPAC2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one
SMILESC=C(C)CN(CC)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H25N3O/c1-5-24(14-16(2)3)15-25-22(26)20-9-7-6-8-19(20)21(23-25)18-12-10-17(4)11-13-18/h6-13H,2,5,14-15H2,1,3-4H3
InChIKeyDBJPDUQIUCJFPB-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.23
Rot. Bonds6

About 2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one

2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one (PubChem CID 36698797) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one
PubChem CID36698797
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one
SMILESC=C(C)CN(CC)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H25N3O/c1-5-24(14-16(2)3)15-25-22(26)20-9-7-6-8-19(20)21(23-25)18-12-10-17(4)11-13-18/h6-13H,2,5,14-15H2,1,3-4H3
InChIKeyDBJPDUQIUCJFPB-UHFFFAOYSA-N
XLogP4.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-(2-methylprop-2-enyl)-2-(1-oxo-4-phenylphthalazin-2-yl)acetamide
CID 50976165
4-(4-methylphenyl)-2-phenacylphthalazin-1-one
CID 22333322
ethyl 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]propanoate
CID 895376
2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-4-(4-methylphenyl)phthalazin-1-one
CID 38955131
2-[[methyl-[2-(oxan-4-yl)ethyl]amino]methyl]-4-(4-methylphenyl)phthalazin-1-one
CID 166217379
3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propylpropanamide
CID 2024185
2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one
CID 36526344
ethyl 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetate
CID 5204002
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 24651279
2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]-N-(4-methylphenyl)acetamide
CID 23854431
N-(3,4-dichlorophenyl)-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
CID 1417632
2-acetyl-4-(4-phenylphenyl)phthalazin-1-one
CID 14591946

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one?
The IUPAC name of 2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one (CID 36698797) is 2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one.
What is the SMILES notation for 2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one?
The canonical SMILES for 2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one is C=C(C)CN(CC)Cn1nc(-c2ccc(C)cc2)c2ccccc2c1=O.
What is the InChIKey of 2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one?
The InChIKey is DBJPDUQIUCJFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-5-24(14-16(2)3)15-25-22(26)20-9-7-6-8-19(20)21(23-25)18-12-10-17(4)11-13-18/h6-13H,2,5,14-15H2,1,3-4H3.
What are the key properties of 2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one?
2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one has a molecular weight of 347.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(2-methylprop-2-enyl)amino]methyl]-4-(4-methylphenyl)phthalazin-1-one is sourced from PubChem (CID 36698797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).