[1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium

C29H41N2O2+ — CID 69228611

IUPAC[1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
SMILESC[N+](C)(CCc1ccccc1)C1CCN(C(=O)C(CO)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C29H41N2O2/c1-31(2,22-19-24-11-5-3-6-12-24)27-17-20-30(21-18-27)28(33)29(23-32,26-15-9-10-16-26)25-13-7-4-8-14-25/h3-8,11-14,26-27,32H,9-10,15-23H2,1-2H3/q+1
InChIKeyCYRBHMBPRIHRMV-UHFFFAOYSA-N
MW449.66 g/mol
LogP4.42
Rot. Bonds8

About [1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium

[1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium (PubChem CID 69228611) has the molecular formula C29H41N2O2+ and a molecular weight of 449.66 g/mol. Its IUPAC name is [1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium.

Molecular Properties

Compound Name[1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
PubChem CID69228611
Molecular FormulaC29H41N2O2+
Molecular Weight449.66 g/mol
Exact Mass449.32
IUPAC Name[1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
SMILESC[N+](C)(CCc1ccccc1)C1CCN(C(=O)C(CO)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C29H41N2O2/c1-31(2,22-19-24-11-5-3-6-12-24)27-17-20-30(21-18-27)28(33)29(23-32,26-15-9-10-16-26)25-13-7-4-8-14-25/h3-8,11-14,26-27,32H,9-10,15-23H2,1-2H3/q+1
InChIKeyCYRBHMBPRIHRMV-UHFFFAOYSA-N
XLogP4.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.66
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-[4-(2-hydroxyethyl)phenyl]ethyl]-dimethylazanium
CID 154485260
[1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
CID 25103370
[(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium
CID 69231329
[1-[2-cyclopentyl-2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
CID 25103617
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium
CID 157382016
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium
CID 154074531
[1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium
CID 66555523
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-fluorophenoxy)ethyl]-dimethylazanium
CID 154485269
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium
CID 154105590
[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-[2-hydroxy-2-(2-hydroxyphenyl)ethyl]-dimethylazanium
CID 154070254
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium
CID 154106853
[1-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-4-hydroxypiperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-dimethylazanium
CID 154106182

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium?
The IUPAC name of [1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium (CID 69228611) is [1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium.
What is the SMILES notation for [1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium?
The canonical SMILES for [1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium is C[N+](C)(CCc1ccccc1)C1CCN(C(=O)C(CO)(c2ccccc2)C2CCCC2)CC1.
What is the InChIKey of [1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium?
The InChIKey is CYRBHMBPRIHRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N2O2/c1-31(2,22-19-24-11-5-3-6-12-24)27-17-20-30(21-18-27)28(33)29(23-32,26-15-9-10-16-26)25-13-7-4-8-14-25/h3-8,11-14,26-27,32H,9-10,15-23H2,1-2H3/q+1.
What are the key properties of [1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium?
[1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium has a molecular weight of 449.66 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium is sourced from PubChem (CID 69228611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).