4-[4-(3-tert-butylanilino)phthalazin-1-yl]benzamide

C25H24N4O — CID 5298697

IUPAC4-[4-(3-tert-butylanilino)phthalazin-1-yl]benzamide
SMILESCC(C)(C)c1cccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
InChIInChI=1S/C25H24N4O/c1-25(2,3)18-7-6-8-19(15-18)27-24-21-10-5-4-9-20(21)22(28-29-24)16-11-13-17(14-12-16)23(26)30/h4-15H,1-3H3,(H2,26,30)(H,27,29)
InChIKeyOHESIFOGGOKMBK-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.44
Rot. Bonds4

About 4-[4-(3-tert-butylanilino)phthalazin-1-yl]benzamide

4-[4-(3-tert-butylanilino)phthalazin-1-yl]benzamide (PubChem CID 5298697) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[4-(3-tert-butylanilino)phthalazin-1-yl]benzamide.

Molecular Properties

Compound Name4-[4-(3-tert-butylanilino)phthalazin-1-yl]benzamide
PubChem CID5298697
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name4-[4-(3-tert-butylanilino)phthalazin-1-yl]benzamide
SMILESCC(C)(C)c1cccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1
InChIInChI=1S/C25H24N4O/c1-25(2,3)18-7-6-8-19(15-18)27-24-21-10-5-4-9-20(21)22(28-29-24)16-11-13-17(14-12-16)23(26)30/h4-15H,1-3H3,(H2,26,30)(H,27,29)
InChIKeyOHESIFOGGOKMBK-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

4-(4-(4-Tert-butylphenylamino)phthalazin-1-yl)benzamide
CID 5298698
(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
Mlkl-IN-2
CID 7593182
N-(3-methylphenyl)-4-phenylphthalazin-1-amine
CID 12797778
(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-benzoyl-2-methylpiperazin-1-yl)phthalazin-1-yl)benzamide
CID 49862220
4-({4-[4-(diethylcarbamoyl)phenyl]phthalazin-1-yl}amino)-N,N-dimethylbenzamide
CID 1387594
2-[4-(4-p-Tolyl-phthalazin-1-ylamino)-phenyl]-acetamide
CID 1385049

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-tert-butylanilino)phthalazin-1-yl]benzamide?
The IUPAC name of 4-[4-(3-tert-butylanilino)phthalazin-1-yl]benzamide (CID 5298697) is 4-[4-(3-tert-butylanilino)phthalazin-1-yl]benzamide.
What is the SMILES notation for 4-[4-(3-tert-butylanilino)phthalazin-1-yl]benzamide?
The canonical SMILES for 4-[4-(3-tert-butylanilino)phthalazin-1-yl]benzamide is CC(C)(C)c1cccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)c1.
What is the InChIKey of 4-[4-(3-tert-butylanilino)phthalazin-1-yl]benzamide?
The InChIKey is OHESIFOGGOKMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O/c1-25(2,3)18-7-6-8-19(15-18)27-24-21-10-5-4-9-20(21)22(28-29-24)16-11-13-17(14-12-16)23(26)30/h4-15H,1-3H3,(H2,26,30)(H,27,29).
What are the key properties of 4-[4-(3-tert-butylanilino)phthalazin-1-yl]benzamide?
4-[4-(3-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-(3-tert-butylanilino)phthalazin-1-yl]benzamide is sourced from PubChem (CID 5298697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).