1-(4-ethoxyphenyl)-4-piperidin-1-ylphthalazine

C21H23N3O — CID 6401112

IUPAC1-(4-ethoxyphenyl)-4-piperidin-1-ylphthalazine
SMILESCCOc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1
InChIInChI=1S/C21H23N3O/c1-2-25-17-12-10-16(11-13-17)20-18-8-4-5-9-19(18)21(23-22-20)24-14-6-3-7-15-24/h4-5,8-13H,2-3,6-7,14-15H2,1H3
InChIKeyRXQMXOKIXOVTJH-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.69
Rot. Bonds4

About 1-(4-ethoxyphenyl)-4-piperidin-1-ylphthalazine

1-(4-ethoxyphenyl)-4-piperidin-1-ylphthalazine (PubChem CID 6401112) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-4-piperidin-1-ylphthalazine.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-4-piperidin-1-ylphthalazine
PubChem CID6401112
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name1-(4-ethoxyphenyl)-4-piperidin-1-ylphthalazine
SMILESCCOc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1
InChIInChI=1S/C21H23N3O/c1-2-25-17-12-10-16(11-13-17)20-18-8-4-5-9-19(18)21(23-22-20)24-14-6-3-7-15-24/h4-5,8-13H,2-3,6-7,14-15H2,1H3
InChIKeyRXQMXOKIXOVTJH-UHFFFAOYSA-N
XLogP4.69
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-4-piperidin-1-ylphthalazine?
The IUPAC name of 1-(4-ethoxyphenyl)-4-piperidin-1-ylphthalazine (CID 6401112) is 1-(4-ethoxyphenyl)-4-piperidin-1-ylphthalazine.
What is the SMILES notation for 1-(4-ethoxyphenyl)-4-piperidin-1-ylphthalazine?
The canonical SMILES for 1-(4-ethoxyphenyl)-4-piperidin-1-ylphthalazine is CCOc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-4-piperidin-1-ylphthalazine?
The InChIKey is RXQMXOKIXOVTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-2-25-17-12-10-16(11-13-17)20-18-8-4-5-9-19(18)21(23-22-20)24-14-6-3-7-15-24/h4-5,8-13H,2-3,6-7,14-15H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-4-piperidin-1-ylphthalazine?
1-(4-ethoxyphenyl)-4-piperidin-1-ylphthalazine has a molecular weight of 333.44 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-4-piperidin-1-ylphthalazine is sourced from PubChem (CID 6401112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).