3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride

C26H40ClN — CID 90331301

IUPAC3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride
SMILESCCCCCN1CCCC(c2ccccc2)(C23CC4CC(CC(C4)C2)C3)C1.Cl
InChIInChI=1S/C26H39N.ClH/c1-2-3-7-12-27-13-8-11-26(20-27,24-9-5-4-6-10-24)25-17-21-14-22(18-25)16-23(15-21)19-25;/h4-6,9-10,21-23H,2-3,7-8,11-20H2,1H3;1H
InChIKeyFUEVWQXKDIIGSI-UHFFFAOYSA-N
MW402.07 g/mol
LogP6.85
Rot. Bonds6

About 3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride

3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride (PubChem CID 90331301) has the molecular formula C26H40ClN and a molecular weight of 402.07 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride.

Molecular Properties

Compound Name3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride
PubChem CID90331301
Molecular FormulaC26H40ClN
Molecular Weight402.07 g/mol
Exact Mass401.28
IUPAC Name3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride
SMILESCCCCCN1CCCC(c2ccccc2)(C23CC4CC(CC(C4)C2)C3)C1.Cl
InChIInChI=1S/C26H39N.ClH/c1-2-3-7-12-27-13-8-11-26(20-27,24-9-5-4-6-10-24)25-17-21-14-22(18-25)16-23(15-21)19-25;/h4-6,9-10,21-23H,2-3,7-8,11-20H2,1H3;1H
InChIKeyFUEVWQXKDIIGSI-UHFFFAOYSA-N
XLogP6.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.07
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride?
The IUPAC name of 3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride (CID 90331301) is 3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride.
What is the SMILES notation for 3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride?
The canonical SMILES for 3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride is CCCCCN1CCCC(c2ccccc2)(C23CC4CC(CC(C4)C2)C3)C1.Cl.
What is the InChIKey of 3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride?
The InChIKey is FUEVWQXKDIIGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N.ClH/c1-2-3-7-12-27-13-8-11-26(20-27,24-9-5-4-6-10-24)25-17-21-14-22(18-25)16-23(15-21)19-25;/h4-6,9-10,21-23H,2-3,7-8,11-20H2,1H3;1H.
What are the key properties of 3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride?
3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride has a molecular weight of 402.07 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-pentyl-3-phenylpiperidine;hydrochloride is sourced from PubChem (CID 90331301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).