1-benzyl-4-piperidin-1-ylphthalazine

C20H21N3 — CID 3094226

IUPAC1-benzyl-4-piperidin-1-ylphthalazine
SMILESc1ccc(Cc2nnc(N3CCCCC3)c3ccccc23)cc1
InChIInChI=1S/C20H21N3/c1-3-9-16(10-4-1)15-19-17-11-5-6-12-18(17)20(22-21-19)23-13-7-2-8-14-23/h1,3-6,9-12H,2,7-8,13-15H2
InChIKeyNELQVCLPPTUHMK-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.21
Rot. Bonds3

About 1-benzyl-4-piperidin-1-ylphthalazine

1-benzyl-4-piperidin-1-ylphthalazine (PubChem CID 3094226) has the molecular formula C20H21N3 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-benzyl-4-piperidin-1-ylphthalazine.

Molecular Properties

Compound Name1-benzyl-4-piperidin-1-ylphthalazine
PubChem CID3094226
Molecular FormulaC20H21N3
Molecular Weight303.41 g/mol
Exact Mass303.17
IUPAC Name1-benzyl-4-piperidin-1-ylphthalazine
SMILESc1ccc(Cc2nnc(N3CCCCC3)c3ccccc23)cc1
InChIInChI=1S/C20H21N3/c1-3-9-16(10-4-1)15-19-17-11-5-6-12-18(17)20(22-21-19)23-13-7-2-8-14-23/h1,3-6,9-12H,2,7-8,13-15H2
InChIKeyNELQVCLPPTUHMK-UHFFFAOYSA-N
XLogP4.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-piperidin-1-ylphthalazine?
The IUPAC name of 1-benzyl-4-piperidin-1-ylphthalazine (CID 3094226) is 1-benzyl-4-piperidin-1-ylphthalazine.
What is the SMILES notation for 1-benzyl-4-piperidin-1-ylphthalazine?
The canonical SMILES for 1-benzyl-4-piperidin-1-ylphthalazine is c1ccc(Cc2nnc(N3CCCCC3)c3ccccc23)cc1.
What is the InChIKey of 1-benzyl-4-piperidin-1-ylphthalazine?
The InChIKey is NELQVCLPPTUHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3/c1-3-9-16(10-4-1)15-19-17-11-5-6-12-18(17)20(22-21-19)23-13-7-2-8-14-23/h1,3-6,9-12H,2,7-8,13-15H2.
What are the key properties of 1-benzyl-4-piperidin-1-ylphthalazine?
1-benzyl-4-piperidin-1-ylphthalazine has a molecular weight of 303.41 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-piperidin-1-ylphthalazine is sourced from PubChem (CID 3094226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).