1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine

C22H25N3 — CID 6401129

IUPAC1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine
SMILESCc1ccc(-c2nnc(N3CCC(C)CC3)c3ccccc23)cc1C
InChIInChI=1S/C22H25N3/c1-15-10-12-25(13-11-15)22-20-7-5-4-6-19(20)21(23-24-22)18-9-8-16(2)17(3)14-18/h4-9,14-15H,10-13H2,1-3H3
InChIKeyUNXWHEKNJQKQJW-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.15
Rot. Bonds2

About 1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine

1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine (PubChem CID 6401129) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine
PubChem CID6401129
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine
SMILESCc1ccc(-c2nnc(N3CCC(C)CC3)c3ccccc23)cc1C
InChIInChI=1S/C22H25N3/c1-15-10-12-25(13-11-15)22-20-7-5-4-6-19(20)21(23-24-22)18-9-8-16(2)17(3)14-18/h4-9,14-15H,10-13H2,1-3H3
InChIKeyUNXWHEKNJQKQJW-UHFFFAOYSA-N
XLogP5.15
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine (CID 6401129) is 1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine is Cc1ccc(-c2nnc(N3CCC(C)CC3)c3ccccc23)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine?
The InChIKey is UNXWHEKNJQKQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-15-10-12-25(13-11-15)22-20-7-5-4-6-19(20)21(23-24-22)18-9-8-16(2)17(3)14-18/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine?
1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine has a molecular weight of 331.46 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazine is sourced from PubChem (CID 6401129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).