3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propan-2-ylpropanamide

C21H23N3O2 — CID 752682

IUPAC3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propan-2-ylpropanamide
SMILESCc1ccc(-c2nn(CCC(=O)NC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H23N3O2/c1-14(2)22-19(25)12-13-24-21(26)18-7-5-4-6-17(18)20(23-24)16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,22,25)
InChIKeyHIJHUTOVLYFUJA-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.29
Rot. Bonds5

About 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propan-2-ylpropanamide

3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propan-2-ylpropanamide (PubChem CID 752682) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propan-2-ylpropanamide
PubChem CID752682
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propan-2-ylpropanamide
SMILESCc1ccc(-c2nn(CCC(=O)NC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H23N3O2/c1-14(2)22-19(25)12-13-24-21(26)18-7-5-4-6-17(18)20(23-24)16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,22,25)
InChIKeyHIJHUTOVLYFUJA-UHFFFAOYSA-N
XLogP3.29
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propan-2-ylpropanamide (CID 752682) is 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propan-2-ylpropanamide is Cc1ccc(-c2nn(CCC(=O)NC(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propan-2-ylpropanamide?
The InChIKey is HIJHUTOVLYFUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14(2)22-19(25)12-13-24-21(26)18-7-5-4-6-17(18)20(23-24)16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,22,25).
What are the key properties of 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propan-2-ylpropanamide?
3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propan-2-ylpropanamide has a molecular weight of 349.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 752682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).