4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide

C25H24N4O — CID 5298698

IUPAC4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide
SMILESCC(C)(C)c1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc1
InChIInChI=1S/C25H24N4O/c1-25(2,3)18-12-14-19(15-13-18)27-24-21-7-5-4-6-20(21)22(28-29-24)16-8-10-17(11-9-16)23(26)30/h4-15H,1-3H3,(H2,26,30)(H,27,29)
InChIKeyFIQNADOCRLODMD-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.44
Rot. Bonds4

About 4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide

4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide (PubChem CID 5298698) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide
PubChem CID5298698
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide
SMILESCC(C)(C)c1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc1
InChIInChI=1S/C25H24N4O/c1-25(2,3)18-12-14-19(15-13-18)27-24-21-7-5-4-6-20(21)22(28-29-24)16-8-10-17(11-9-16)23(26)30/h4-15H,1-3H3,(H2,26,30)(H,27,29)
InChIKeyFIQNADOCRLODMD-UHFFFAOYSA-N
XLogP5.44
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-(3-methyl-4-(4-p-tolylphthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891200
4-(4-p-Tolylamino-phthalazin-1-yl)-benzamide
CID 1416020
4-(4-(m-Tolylamino)phthalazin-1-yl)benzamide
CID 1416247
N-methyl-4-[(4-methylphthalazin-1-yl)amino]benzamide
CID 626021
N-(2-hydroxyethyl)-4-[(4-methylphthalazin-1-yl)amino]benzamide
CID 656150
4-({4-[3-(dimethylsulfamoyl)-4-methylphenyl]phthalazin-1-yl}amino)-N,N-dimethylbenzamide
CID 1386587
2-{4-[4-(4-Methyl-3-sulfamoyl-phenyl)-phthalazin-1-ylamino]-phenyl}-acetamide
CID 1564225
N-(4-methylphenyl)-4-phenylphthalazin-1-amine
CID 3124067
Mlkl-IN-2
CID 7593182
(S)-(2-methyl-4-(4-p-tolylphthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891164
(R)-(4-(4-(4-tert-butylphenyl)phthalazin-1-yl)-3-methylpiperazin-1-yl)(phenyl)methanone
CID 46891247
(R)-(4-(4-(4-(dimethylamino)phenyl)phthalazin-1-yl)-3-methylpiperazin-1-yl)(phenyl)methanone
CID 46891299

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide?
The IUPAC name of 4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide (CID 5298698) is 4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide?
The canonical SMILES for 4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide is CC(C)(C)c1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide?
The InChIKey is FIQNADOCRLODMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O/c1-25(2,3)18-12-14-19(15-13-18)27-24-21-7-5-4-6-20(21)22(28-29-24)16-8-10-17(11-9-16)23(26)30/h4-15H,1-3H3,(H2,26,30)(H,27,29).
What are the key properties of 4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide?
4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide has a molecular weight of 396.49 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylanilino)phthalazin-1-yl]benzamide is sourced from PubChem (CID 5298698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).