1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone

C21H22N4O — CID 2952514

IUPAC1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1
InChIInChI=1S/C21H22N4O/c1-15-7-9-17(10-8-15)20-18-5-3-4-6-19(18)21(23-22-20)25-13-11-24(12-14-25)16(2)26/h3-10H,11-14H2,1-2H3
InChIKeyAVWJDVDAQMDRFS-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.27
Rot. Bonds2

About 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone

1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone (PubChem CID 2952514) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone
PubChem CID2952514
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1
InChIInChI=1S/C21H22N4O/c1-15-7-9-17(10-8-15)20-18-5-3-4-6-19(18)21(23-22-20)25-13-11-24(12-14-25)16(2)26/h3-10H,11-14H2,1-2H3
InChIKeyAVWJDVDAQMDRFS-UHFFFAOYSA-N
XLogP3.27
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone (CID 2952514) is 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1.
What is the InChIKey of 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone?
The InChIKey is AVWJDVDAQMDRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-15-7-9-17(10-8-15)20-18-5-3-4-6-19(18)21(23-22-20)25-13-11-24(12-14-25)16(2)26/h3-10H,11-14H2,1-2H3.
What are the key properties of 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone?
1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2952514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).