1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole

C25H32N4 — CID 23993423

IUPAC1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole
SMILESc1ccc(C2CCN(C3(n4nnc5ccccc54)CCCCCCC3)CC2)cc1
InChIInChI=1S/C25H32N4/c1-2-9-17-25(18-10-3-1,29-24-14-8-7-13-23(24)26-27-29)28-19-15-22(16-20-28)21-11-5-4-6-12-21/h4-8,11-14,22H,1-3,9-10,15-20H2
InChIKeyBXCTZBGAXAQOKO-UHFFFAOYSA-N
MW388.56 g/mol
LogP5.71
Rot. Bonds3

About 1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole

1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole (PubChem CID 23993423) has the molecular formula C25H32N4 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole.

Molecular Properties

Compound Name1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole
PubChem CID23993423
Molecular FormulaC25H32N4
Molecular Weight388.56 g/mol
Exact Mass388.26
IUPAC Name1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole
SMILESc1ccc(C2CCN(C3(n4nnc5ccccc54)CCCCCCC3)CC2)cc1
InChIInChI=1S/C25H32N4/c1-2-9-17-25(18-10-3-1,29-24-14-8-7-13-23(24)26-27-29)28-19-15-22(16-20-28)21-11-5-4-6-12-21/h4-8,11-14,22H,1-3,9-10,15-20H2
InChIKeyBXCTZBGAXAQOKO-UHFFFAOYSA-N
XLogP5.71
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole?
The IUPAC name of 1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole (CID 23993423) is 1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole.
What is the SMILES notation for 1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole?
The canonical SMILES for 1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole is c1ccc(C2CCN(C3(n4nnc5ccccc54)CCCCCCC3)CC2)cc1.
What is the InChIKey of 1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole?
The InChIKey is BXCTZBGAXAQOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4/c1-2-9-17-25(18-10-3-1,29-24-14-8-7-13-23(24)26-27-29)28-19-15-22(16-20-28)21-11-5-4-6-12-21/h4-8,11-14,22H,1-3,9-10,15-20H2.
What are the key properties of 1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole?
1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole has a molecular weight of 388.56 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-phenylpiperidin-1-yl)cyclooctyl]benzotriazole is sourced from PubChem (CID 23993423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).