N,N-diethyl-4-[4-(4-hydroxyanilino)phthalazin-1-yl]benzamide

C25H24N4O2 — CID 1386453

IUPACN,N-diethyl-4-[4-(4-hydroxyanilino)phthalazin-1-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1
InChIInChI=1S/C25H24N4O2/c1-3-29(4-2)25(31)18-11-9-17(10-12-18)23-21-7-5-6-8-22(21)24(28-27-23)26-19-13-15-20(30)16-14-19/h5-16,30H,3-4H2,1-2H3,(H,26,28)
InChIKeySFZCRDIOHAIEJX-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.23
Rot. Bonds6

About N,N-diethyl-4-[4-(4-hydroxyanilino)phthalazin-1-yl]benzamide

N,N-diethyl-4-[4-(4-hydroxyanilino)phthalazin-1-yl]benzamide (PubChem CID 1386453) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is N,N-diethyl-4-[4-(4-hydroxyanilino)phthalazin-1-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-(4-hydroxyanilino)phthalazin-1-yl]benzamide
PubChem CID1386453
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC NameN,N-diethyl-4-[4-(4-hydroxyanilino)phthalazin-1-yl]benzamide
SMILESCCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1
InChIInChI=1S/C25H24N4O2/c1-3-29(4-2)25(31)18-11-9-17(10-12-18)23-21-7-5-6-8-22(21)24(28-27-23)26-19-13-15-20(30)16-14-19/h5-16,30H,3-4H2,1-2H3,(H,26,28)
InChIKeySFZCRDIOHAIEJX-UHFFFAOYSA-N
XLogP5.23
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-(4-hydroxyanilino)phthalazin-1-yl]benzamide?
The IUPAC name of N,N-diethyl-4-[4-(4-hydroxyanilino)phthalazin-1-yl]benzamide (CID 1386453) is N,N-diethyl-4-[4-(4-hydroxyanilino)phthalazin-1-yl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[4-(4-hydroxyanilino)phthalazin-1-yl]benzamide?
The canonical SMILES for N,N-diethyl-4-[4-(4-hydroxyanilino)phthalazin-1-yl]benzamide is CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1.
What is the InChIKey of N,N-diethyl-4-[4-(4-hydroxyanilino)phthalazin-1-yl]benzamide?
The InChIKey is SFZCRDIOHAIEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-3-29(4-2)25(31)18-11-9-17(10-12-18)23-21-7-5-6-8-22(21)24(28-27-23)26-19-13-15-20(30)16-14-19/h5-16,30H,3-4H2,1-2H3,(H,26,28).
What are the key properties of N,N-diethyl-4-[4-(4-hydroxyanilino)phthalazin-1-yl]benzamide?
N,N-diethyl-4-[4-(4-hydroxyanilino)phthalazin-1-yl]benzamide has a molecular weight of 412.49 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-(4-hydroxyanilino)phthalazin-1-yl]benzamide is sourced from PubChem (CID 1386453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).