4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide

C19H19N3O3 — CID 803313

IUPAC4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23)cc1
InChIInChI=1S/C19H19N3O3/c1-19(2,3)12-9-7-11(8-10-12)16(23)20-14-6-4-5-13-15(14)18(25)22-21-17(13)24/h4-10H,1-3H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyIGNFTROUOFNFEO-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.77
Rot. Bonds2

About 4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide

4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide (PubChem CID 803313) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide
PubChem CID803313
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23)cc1
InChIInChI=1S/C19H19N3O3/c1-19(2,3)12-9-7-11(8-10-12)16(23)20-14-6-4-5-13-15(14)18(25)22-21-17(13)24/h4-10H,1-3H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyIGNFTROUOFNFEO-UHFFFAOYSA-N
XLogP2.77
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide (CID 803313) is 4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23)cc1.
What is the InChIKey of 4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide?
The InChIKey is IGNFTROUOFNFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-19(2,3)12-9-7-11(8-10-12)16(23)20-14-6-4-5-13-15(14)18(25)22-21-17(13)24/h4-10H,1-3H3,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of 4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide?
4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide has a molecular weight of 337.38 g/mol, XLogP of 2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)benzamide is sourced from PubChem (CID 803313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).