1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]butan-1-one

C23H26N4O — CID 6413099

IUPAC1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1
InChIInChI=1S/C23H26N4O/c1-3-6-21(28)26-13-15-27(16-14-26)23-20-8-5-4-7-19(20)22(24-25-23)18-11-9-17(2)10-12-18/h4-5,7-12H,3,6,13-16H2,1-2H3
InChIKeyQVPXFQBOTNGEKL-UHFFFAOYSA-N
MW374.49 g/mol
LogP4.05
Rot. Bonds4

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

1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]butan-1-one (PubChem CID 6413099) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]butan-1-one
PubChem CID6413099
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1
InChIInChI=1S/C23H26N4O/c1-3-6-21(28)26-13-15-27(16-14-26)23-20-8-5-4-7-19(20)22(24-25-23)18-11-9-17(2)10-12-18/h4-5,7-12H,3,6,13-16H2,1-2H3
InChIKeyQVPXFQBOTNGEKL-UHFFFAOYSA-N
XLogP4.05
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-(2-(4-Isopropylphenyl)acetyl)piperazin-1-yl)pyridazine-3-carbonitrile
CID 132260806
2-[4-(4-Phenylphthalazin-1-yl)piperazin-1-yl]ethanol
CID 3155245
1-Benzyl-4-(4-phenylpiperazin-1-yl)phthalazine
CID 6404568
(R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 25255940
(R)-(4-(4-(4-chlorophenyl)phthalazin-1-yl)-3-methylpiperazin-1-yl)(phenyl)methanone
CID 46891199
(R)-(3-methyl-4-(4-p-tolylphthalazin-1-yl)piperazin-1-yl)(phenyl)methanone
CID 46891200
1-[4-(4-Phenylphthalazin-1-yl)piperazin-1-yl]ethanone
CID 2953198
1-{4-[4-(4-Methylphenyl)phthalazin-1-yl]piperazin-1-yl}ethanone
CID 2952514
1-[4-(4-Morpholinylacetyl)-1-piperazinyl]-4-phenylphthalazine
CID 2952305
1-(4-Methylphenyl)-4-[4-(methylsulfonyl)-1-piperazinyl]phthalazine
CID 2952321
N-benzyl-4-(4-methylphenyl)phthalazin-1-amine
CID 6401678
Phenyl(4-(4-phenylphthalazin-1-yl)piperazin-1-yl)methanone
CID 6407374

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]butan-1-one (CID 6413099) is 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1.
What is the InChIKey of 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]butan-1-one?
The InChIKey is QVPXFQBOTNGEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-3-6-21(28)26-13-15-27(16-14-26)23-20-8-5-4-7-19(20)22(24-25-23)18-11-9-17(2)10-12-18/h4-5,7-12H,3,6,13-16H2,1-2H3.
What are the key properties of 1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]butan-1-one?
1-[4-[4-(4-methylphenyl)phthalazin-1-yl]piperazin-1-yl]butan-1-one has a molecular weight of 374.49 g/mol, XLogP of 4.05, 4 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]butan-1-one is sourced from PubChem (CID 6413099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).