2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one

C24H23N3O — CID 69160223

IUPAC2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one
SMILESCCCCNc1cccc(-n2nc(-c3ccccc3)c3ccccc3c2=O)c1
InChIInChI=1S/C24H23N3O/c1-2-3-16-25-19-12-9-13-20(17-19)27-24(28)22-15-8-7-14-21(22)23(26-27)18-10-5-4-6-11-18/h4-15,17,25H,2-3,16H2,1H3
InChIKeyPCKKGPNDIBRQLO-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.26
Rot. Bonds6

About 2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one

2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one (PubChem CID 69160223) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one.

Molecular Properties

Compound Name2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one
PubChem CID69160223
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one
SMILESCCCCNc1cccc(-n2nc(-c3ccccc3)c3ccccc3c2=O)c1
InChIInChI=1S/C24H23N3O/c1-2-3-16-25-19-12-9-13-20(17-19)27-24(28)22-15-8-7-14-21(22)23(26-27)18-10-5-4-6-11-18/h4-15,17,25H,2-3,16H2,1H3
InChIKeyPCKKGPNDIBRQLO-UHFFFAOYSA-N
XLogP5.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one?
The IUPAC name of 2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one (CID 69160223) is 2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one.
What is the SMILES notation for 2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one?
The canonical SMILES for 2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one is CCCCNc1cccc(-n2nc(-c3ccccc3)c3ccccc3c2=O)c1.
What is the InChIKey of 2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one?
The InChIKey is PCKKGPNDIBRQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O/c1-2-3-16-25-19-12-9-13-20(17-19)27-24(28)22-15-8-7-14-21(22)23(26-27)18-10-5-4-6-11-18/h4-15,17,25H,2-3,16H2,1H3.
What are the key properties of 2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one?
2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one has a molecular weight of 369.47 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one is sourced from PubChem (CID 69160223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).