[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium

C28H37Cl2N2O2+ — CID 157382016

IUPAC[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCc1ccc(Cl)cc1Cl)C1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C28H37Cl2N2O2/c1-32(2,19-16-21-12-13-24(29)20-26(21)30)25-14-17-31(18-15-25)27(33)28(34,23-10-6-7-11-23)22-8-4-3-5-9-22/h3-5,8-9,12-13,20,23,25,34H,6-7,10-11,14-19H2,1-2H3/q+1
InChIKeyBKZMEAZFSHKXEP-UHFFFAOYSA-N
MW504.52 g/mol
LogP5.68
Rot. Bonds7

About [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium

[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium (PubChem CID 157382016) has the molecular formula C28H37Cl2N2O2+ and a molecular weight of 504.52 g/mol. Its IUPAC name is [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium
PubChem CID157382016
Molecular FormulaC28H37Cl2N2O2+
Molecular Weight504.52 g/mol
Exact Mass503.22
IUPAC Name[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCc1ccc(Cl)cc1Cl)C1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C28H37Cl2N2O2/c1-32(2,19-16-21-12-13-24(29)20-26(21)30)25-14-17-31(18-15-25)27(33)28(34,23-10-6-7-11-23)22-8-4-3-5-9-22/h3-5,8-9,12-13,20,23,25,34H,6-7,10-11,14-19H2,1-2H3/q+1
InChIKeyBKZMEAZFSHKXEP-UHFFFAOYSA-N
XLogP5.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 55.68
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-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-[2-hydroxy-2-(2-hydroxyphenyl)ethyl]-dimethylazanium
CID 154070254
[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-(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-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(4-hydroxyphenyl)ethyl]-methyl-propylazanium
CID 154074531
[1-(2-cyclopentyl-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
CID 69228611
[2-(4-cyanophenyl)-2-oxoethyl]-[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-dimethylazanium
CID 154485266
N'-(3-chlorophenyl)-4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazine-1-carboximidamide
CID 67244482
[1-(2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetyl)piperidin-4-yl]-[2-(4-fluorophenyl)ethyl]-dimethylazanium
CID 66555523

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium?
The IUPAC name of [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium (CID 157382016) is [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium?
The canonical SMILES for [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium is C[N+](C)(CCc1ccc(Cl)cc1Cl)C1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1.
What is the InChIKey of [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium?
The InChIKey is BKZMEAZFSHKXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N2O2/c1-32(2,19-16-21-12-13-24(29)20-26(21)30)25-14-17-31(18-15-25)27(33)28(34,23-10-6-7-11-23)22-8-4-3-5-9-22/h3-5,8-9,12-13,20,23,25,34H,6-7,10-11,14-19H2,1-2H3/q+1.
What are the key properties of [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium?
[1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium has a molecular weight of 504.52 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperidin-4-yl]-[2-(2,4-dichlorophenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 157382016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).