4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one

C27H29N3O2 — CID 43046449

IUPAC4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one
SMILESCCOc1ccc(CN(C)Cn2nc(-c3cc(C)ccc3C)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H29N3O2/c1-5-32-22-14-12-21(13-15-22)17-29(4)18-30-27(31)24-9-7-6-8-23(24)26(28-30)25-16-19(2)10-11-20(25)3/h6-16H,5,17-18H2,1-4H3
InChIKeyJEAYXCNJXPQFGM-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.17
Rot. Bonds7

About 4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one

4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one (PubChem CID 43046449) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one
PubChem CID43046449
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one
SMILESCCOc1ccc(CN(C)Cn2nc(-c3cc(C)ccc3C)c3ccccc3c2=O)cc1
InChIInChI=1S/C27H29N3O2/c1-5-32-22-14-12-21(13-15-22)17-29(4)18-30-27(31)24-9-7-6-8-23(24)26(28-30)25-16-19(2)10-11-20(25)3/h6-16H,5,17-18H2,1-4H3
InChIKeyJEAYXCNJXPQFGM-UHFFFAOYSA-N
XLogP5.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one?
The IUPAC name of 4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one (CID 43046449) is 4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one?
The canonical SMILES for 4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one is CCOc1ccc(CN(C)Cn2nc(-c3cc(C)ccc3C)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one?
The InChIKey is JEAYXCNJXPQFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-5-32-22-14-12-21(13-15-22)17-29(4)18-30-27(31)24-9-7-6-8-23(24)26(28-30)25-16-19(2)10-11-20(25)3/h6-16H,5,17-18H2,1-4H3.
What are the key properties of 4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one?
4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one has a molecular weight of 427.55 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one is sourced from PubChem (CID 43046449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).