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

C27H36ClNO3 — CID 45263816

IUPAC3-(4-phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride
SMILESCOc1ccc(C2(C(=O)OCCCN3CCC(c4ccccc4)CC3)CCCC2)cc1.Cl
InChIInChI=1S/C27H35NO3.ClH/c1-30-25-12-10-24(11-13-25)27(16-5-6-17-27)26(29)31-21-7-18-28-19-14-23(15-20-28)22-8-3-2-4-9-22;/h2-4,8-13,23H,5-7,14-21H2,1H3;1H
InChIKeyHHWYEUDAFGWILH-UHFFFAOYSA-N
MW458.04 g/mol
LogP5.74
Rot. Bonds8

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

3-(4-phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride (PubChem CID 45263816) has the molecular formula C27H36ClNO3 and a molecular weight of 458.04 g/mol. Its IUPAC name is 3-(4-phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-(4-phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride
PubChem CID45263816
Molecular FormulaC27H36ClNO3
Molecular Weight458.04 g/mol
Exact Mass457.24
IUPAC Name3-(4-phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride
SMILESCOc1ccc(C2(C(=O)OCCCN3CCC(c4ccccc4)CC3)CCCC2)cc1.Cl
InChIInChI=1S/C27H35NO3.ClH/c1-30-25-12-10-24(11-13-25)27(16-5-6-17-27)26(29)31-21-7-18-28-19-14-23(15-20-28)22-8-3-2-4-9-22;/h2-4,8-13,23H,5-7,14-21H2,1H3;1H
InChIKeyHHWYEUDAFGWILH-UHFFFAOYSA-N
XLogP5.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.04
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(+/-)-threo-N-(4-Methoxybenzyl)methylphenidate
CID 52942312
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 1-ethyl-2-(4-methoxy-phenyl)-4-phenyl-butyl ester
CID 44365587
Methyl 2-[(4-benzylpiperidin-1-yl)methyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 44420938
3-(4-Methoxyphenyl)-4-methyl-1-(piperidin-1-yl)pentan-1-one
CID 3751885
Ethyl 1-(4-methoxybenzyl)-4-(2-phenylethyl)piperidine-4-carboxylate
CID 10407491
1-[2-(4-Benzyl-phenoxy)-ethyl]-piperidine-4-carboxylic acid ethyl ester
CID 9907252
1-{3-[4-(4-Oxocyclohexyl)phenoxy]propyl}-piperidine
CID 23150285
Ethyl 4-[4-(3-piperidin-1-ylpropoxy)phenyl]benzoate
CID 23150305
Ethyl 5-(4-(4-methoxybenzyl)piperazin-1-yl)-2-isopropyl-2-phenylpentanoate
CID 44577858
(4-Methoxyphenyl)cyclopentyl morpholin-4-yl ketone
CID 972908
1-Methyl-2-(1-piperidinyl)ethyl (4-methoxyphenyl)acetate hydrochloride
CID 2930365
1-Methylpiperidin-4-YL 9H-xanthene-9-carboxylate hydrochloride
CID 2939606

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride?
The IUPAC name of 3-(4-phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride (CID 45263816) is 3-(4-phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride.
What is the SMILES notation for 3-(4-phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride?
The canonical SMILES for 3-(4-phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride is COc1ccc(C2(C(=O)OCCCN3CCC(c4ccccc4)CC3)CCCC2)cc1.Cl.
What is the InChIKey of 3-(4-phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride?
The InChIKey is HHWYEUDAFGWILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3.ClH/c1-30-25-12-10-24(11-13-25)27(16-5-6-17-27)26(29)31-21-7-18-28-19-14-23(15-20-28)22-8-3-2-4-9-22;/h2-4,8-13,23H,5-7,14-21H2,1H3;1H.
What are the key properties of 3-(4-phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride?
3-(4-phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride has a molecular weight of 458.04 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride is sourced from PubChem (CID 45263816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).