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

C26H33Cl2NO2 — CID 45260516

IUPAC3-(4-phenylpiperidin-1-yl)propyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride
SMILESCl.O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C26H32ClNO2.ClH/c27-24-11-9-23(10-12-24)26(15-4-5-16-26)25(29)30-20-6-17-28-18-13-22(14-19-28)21-7-2-1-3-8-21;/h1-3,7-12,22H,4-6,13-20H2;1H
InChIKeyFKKNHABPQMDPNU-UHFFFAOYSA-N
MW462.46 g/mol
LogP6.39
Rot. Bonds7

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

3-(4-phenylpiperidin-1-yl)propyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride (PubChem CID 45260516) has the molecular formula C26H33Cl2NO2 and a molecular weight of 462.46 g/mol. Its IUPAC name is 3-(4-phenylpiperidin-1-yl)propyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-(4-phenylpiperidin-1-yl)propyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride
PubChem CID45260516
Molecular FormulaC26H33Cl2NO2
Molecular Weight462.46 g/mol
Exact Mass461.19
IUPAC Name3-(4-phenylpiperidin-1-yl)propyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride
SMILESCl.O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C26H32ClNO2.ClH/c27-24-11-9-23(10-12-24)26(15-4-5-16-26)25(29)30-20-6-17-28-18-13-22(14-19-28)21-7-2-1-3-8-21;/h1-3,7-12,22H,4-6,13-20H2;1H
InChIKeyFKKNHABPQMDPNU-UHFFFAOYSA-N
XLogP6.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 56.39
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-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride?
The IUPAC name of 3-(4-phenylpiperidin-1-yl)propyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride (CID 45260516) is 3-(4-phenylpiperidin-1-yl)propyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride.
What is the SMILES notation for 3-(4-phenylpiperidin-1-yl)propyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride?
The canonical SMILES for 3-(4-phenylpiperidin-1-yl)propyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride is Cl.O=C(OCCCN1CCC(c2ccccc2)CC1)C1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of 3-(4-phenylpiperidin-1-yl)propyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride?
The InChIKey is FKKNHABPQMDPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClNO2.ClH/c27-24-11-9-23(10-12-24)26(15-4-5-16-26)25(29)30-20-6-17-28-18-13-22(14-19-28)21-7-2-1-3-8-21;/h1-3,7-12,22H,4-6,13-20H2;1H.
What are the key properties of 3-(4-phenylpiperidin-1-yl)propyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride?
3-(4-phenylpiperidin-1-yl)propyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride has a molecular weight of 462.46 g/mol, XLogP of 6.39, 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-(4-chlorophenyl)cyclopentane-1-carboxylate;hydrochloride is sourced from PubChem (CID 45260516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).