2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one

C17H17N3O2 — CID 16782663

IUPAC2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one
SMILESCOc1ccc(C(N)Cn2ncc3ccccc3c2=O)cc1
InChIInChI=1S/C17H17N3O2/c1-22-14-8-6-12(7-9-14)16(18)11-20-17(21)15-5-3-2-4-13(15)10-19-20/h2-10,16H,11,18H2,1H3
InChIKeyZHYPQIOZKWXSEK-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.11
Rot. Bonds4

About 2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one

2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one (PubChem CID 16782663) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one
PubChem CID16782663
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one
SMILESCOc1ccc(C(N)Cn2ncc3ccccc3c2=O)cc1
InChIInChI=1S/C17H17N3O2/c1-22-14-8-6-12(7-9-14)16(18)11-20-17(21)15-5-3-2-4-13(15)10-19-20/h2-10,16H,11,18H2,1H3
InChIKeyZHYPQIOZKWXSEK-UHFFFAOYSA-N
XLogP2.11
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one?
The IUPAC name of 2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one (CID 16782663) is 2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one is COc1ccc(C(N)Cn2ncc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one?
The InChIKey is ZHYPQIOZKWXSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-22-14-8-6-12(7-9-14)16(18)11-20-17(21)15-5-3-2-4-13(15)10-19-20/h2-10,16H,11,18H2,1H3.
What are the key properties of 2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one?
2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one has a molecular weight of 295.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-(4-methoxyphenyl)ethyl]phthalazin-1-one is sourced from PubChem (CID 16782663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).