3-(4-phenylpiperidin-1-yl)propyl 1-phenylcyclopentane-1-carboxylate;hydrochloride

C26H34ClNO2 — CID 45264279

IUPAC3-(4-phenylpiperidin-1-yl)propyl 1-phenylcyclopentane-1-carboxylate;hydrochloride
SMILESCl.O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1
InChIInChI=1S/C26H33NO2.ClH/c28-25(26(16-7-8-17-26)24-12-5-2-6-13-24)29-21-9-18-27-19-14-23(15-20-27)22-10-3-1-4-11-22;/h1-6,10-13,23H,7-9,14-21H2;1H
InChIKeyARBPAJAPWIMTFJ-UHFFFAOYSA-N
MW428.02 g/mol
LogP5.73
Rot. Bonds7

About 3-(4-phenylpiperidin-1-yl)propyl 1-phenylcyclopentane-1-carboxylate;hydrochloride

3-(4-phenylpiperidin-1-yl)propyl 1-phenylcyclopentane-1-carboxylate;hydrochloride (PubChem CID 45264279) has the molecular formula C26H34ClNO2 and a molecular weight of 428.02 g/mol. Its IUPAC name is 3-(4-phenylpiperidin-1-yl)propyl 1-phenylcyclopentane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-(4-phenylpiperidin-1-yl)propyl 1-phenylcyclopentane-1-carboxylate;hydrochloride
PubChem CID45264279
Molecular FormulaC26H34ClNO2
Molecular Weight428.02 g/mol
Exact Mass427.23
IUPAC Name3-(4-phenylpiperidin-1-yl)propyl 1-phenylcyclopentane-1-carboxylate;hydrochloride
SMILESCl.O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1
InChIInChI=1S/C26H33NO2.ClH/c28-25(26(16-7-8-17-26)24-12-5-2-6-13-24)29-21-9-18-27-19-14-23(15-20-27)22-10-3-1-4-11-22;/h1-6,10-13,23H,7-9,14-21H2;1H
InChIKeyARBPAJAPWIMTFJ-UHFFFAOYSA-N
XLogP5.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.02
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-phenylpiperidin-1-yl)propyl 1-phenylcyclopentane-1-carboxylate;hydrochloride?
The IUPAC name of 3-(4-phenylpiperidin-1-yl)propyl 1-phenylcyclopentane-1-carboxylate;hydrochloride (CID 45264279) is 3-(4-phenylpiperidin-1-yl)propyl 1-phenylcyclopentane-1-carboxylate;hydrochloride.
What is the SMILES notation for 3-(4-phenylpiperidin-1-yl)propyl 1-phenylcyclopentane-1-carboxylate;hydrochloride?
The canonical SMILES for 3-(4-phenylpiperidin-1-yl)propyl 1-phenylcyclopentane-1-carboxylate;hydrochloride is Cl.O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1.
What is the InChIKey of 3-(4-phenylpiperidin-1-yl)propyl 1-phenylcyclopentane-1-carboxylate;hydrochloride?
The InChIKey is ARBPAJAPWIMTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2.ClH/c28-25(26(16-7-8-17-26)24-12-5-2-6-13-24)29-21-9-18-27-19-14-23(15-20-27)22-10-3-1-4-11-22;/h1-6,10-13,23H,7-9,14-21H2;1H.
What are the key properties of 3-(4-phenylpiperidin-1-yl)propyl 1-phenylcyclopentane-1-carboxylate;hydrochloride?
3-(4-phenylpiperidin-1-yl)propyl 1-phenylcyclopentane-1-carboxylate;hydrochloride has a molecular weight of 428.02 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylpiperidin-1-yl)propyl 1-phenylcyclopentane-1-carboxylate;hydrochloride is sourced from PubChem (CID 45264279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).