[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride

C26H32ClNO4 — CID 3047394

IUPAC[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride
SMILESCN1CCC(OC(=O)C(OC(=O)c2ccccc2)(c2ccccc2)C2CCCC2)CC1.Cl
InChIInChI=1S/C26H31NO4.ClH/c1-27-18-16-23(17-19-27)30-25(29)26(22-14-8-9-15-22,21-12-6-3-7-13-21)31-24(28)20-10-4-2-5-11-20;/h2-7,10-13,22-23H,8-9,14-19H2,1H3;1H
InChIKeyFTFQJDIUKLBMMG-UHFFFAOYSA-N
MW458.00 g/mol
LogP4.99
Rot. Bonds6

About [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride

[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride (PubChem CID 3047394) has the molecular formula C26H32ClNO4 and a molecular weight of 458.00 g/mol. Its IUPAC name is [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride.

Molecular Properties

Compound Name[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride
PubChem CID3047394
Molecular FormulaC26H32ClNO4
Molecular Weight458.00 g/mol
Exact Mass457.20
IUPAC Name[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride
SMILESCN1CCC(OC(=O)C(OC(=O)c2ccccc2)(c2ccccc2)C2CCCC2)CC1.Cl
InChIInChI=1S/C26H31NO4.ClH/c1-27-18-16-23(17-19-27)30-25(29)26(22-14-8-9-15-22,21-12-6-3-7-13-21)31-24(28)20-10-4-2-5-11-20;/h2-7,10-13,22-23H,8-9,14-19H2,1H3;1H
InChIKeyFTFQJDIUKLBMMG-UHFFFAOYSA-N
XLogP4.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;iodomethane
CID 21436127
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
(1-methylpiperidin-4-yl) (2R)-2-(1-hydroxycyclohexyl)-2-phenylpropanoate
CID 97304408
(1-methylpiperidin-4-yl) 2-(4-cyanophenyl)-2-cyclopentylpropanoate
CID 68972419
[(3R)-1-methylpiperidin-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118984357
(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
CID 53347537
(1-methylpiperidin-4-yl) 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 122668863
(1-butylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 138396684
(1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride
CID 2942243
cyclopentyl 2-amino-2-phenylpropanoate
CID 62488557
[1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate
CID 90466742
benzyl (1-methylpiperidin-4-yl) carbonate
CID 58676243

Frequently Asked Questions

What is the IUPAC name of [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride?
The IUPAC name of [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride (CID 3047394) is [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride.
What is the SMILES notation for [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride?
The canonical SMILES for [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride is CN1CCC(OC(=O)C(OC(=O)c2ccccc2)(c2ccccc2)C2CCCC2)CC1.Cl.
What is the InChIKey of [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride?
The InChIKey is FTFQJDIUKLBMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4.ClH/c1-27-18-16-23(17-19-27)30-25(29)26(22-14-8-9-15-22,21-12-6-3-7-13-21)31-24(28)20-10-4-2-5-11-20;/h2-7,10-13,22-23H,8-9,14-19H2,1H3;1H.
What are the key properties of [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride?
[1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride has a molecular weight of 458.00 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopentyl-2-(1-methylpiperidin-4-yl)oxy-2-oxo-1-phenylethyl] benzoate;hydrochloride is sourced from PubChem (CID 3047394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).