4-[(4-methoxyanilino)methyl]-2H-phthalazin-1-one

C16H15N3O2 — CID 1482305

IUPAC4-[(4-methoxyanilino)methyl]-2H-phthalazin-1-one
SMILESCOc1ccc(NCc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C16H15N3O2/c1-21-12-8-6-11(7-9-12)17-10-15-13-4-2-3-5-14(13)16(20)19-18-15/h2-9,17H,10H2,1H3,(H,19,20)
InChIKeyJLJKMKQREZGLTH-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.54
Rot. Bonds4

About 4-[(4-methoxyanilino)methyl]-2H-phthalazin-1-one

4-[(4-methoxyanilino)methyl]-2H-phthalazin-1-one (PubChem CID 1482305) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-[(4-methoxyanilino)methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-methoxyanilino)methyl]-2H-phthalazin-1-one
PubChem CID1482305
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name4-[(4-methoxyanilino)methyl]-2H-phthalazin-1-one
SMILESCOc1ccc(NCc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C16H15N3O2/c1-21-12-8-6-11(7-9-12)17-10-15-13-4-2-3-5-14(13)16(20)19-18-15/h2-9,17H,10H2,1H3,(H,19,20)
InChIKeyJLJKMKQREZGLTH-UHFFFAOYSA-N
XLogP2.54
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyanilino)methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(4-methoxyanilino)methyl]-2H-phthalazin-1-one (CID 1482305) is 4-[(4-methoxyanilino)methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(4-methoxyanilino)methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(4-methoxyanilino)methyl]-2H-phthalazin-1-one is COc1ccc(NCc2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-[(4-methoxyanilino)methyl]-2H-phthalazin-1-one?
The InChIKey is JLJKMKQREZGLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-12-8-6-11(7-9-12)17-10-15-13-4-2-3-5-14(13)16(20)19-18-15/h2-9,17H,10H2,1H3,(H,19,20).
What are the key properties of 4-[(4-methoxyanilino)methyl]-2H-phthalazin-1-one?
4-[(4-methoxyanilino)methyl]-2H-phthalazin-1-one has a molecular weight of 281.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyanilino)methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 1482305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).