[1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium

C29H41N2O2+ — CID 25103370

IUPAC[1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
SMILESCc1ccc(C(O)(C(=O)N2CCC([N+](C)(C)CCc3ccccc3)CC2)C2CCCC2)cc1
InChIInChI=1S/C29H41N2O2/c1-23-13-15-26(16-14-23)29(33,25-11-7-8-12-25)28(32)30-20-17-27(18-21-30)31(2,3)22-19-24-9-5-4-6-10-24/h4-6,9-10,13-16,25,27,33H,7-8,11-12,17-22H2,1-3H3/q+1
InChIKeyHFZFQBLQLXXBJO-UHFFFAOYSA-N
MW449.66 g/mol
LogP4.68
Rot. Bonds7

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

[1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium (PubChem CID 25103370) has the molecular formula C29H41N2O2+ and a molecular weight of 449.66 g/mol. Its IUPAC name is [1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium.

Molecular Properties

Compound Name[1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
PubChem CID25103370
Molecular FormulaC29H41N2O2+
Molecular Weight449.66 g/mol
Exact Mass449.32
IUPAC Name[1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
SMILESCc1ccc(C(O)(C(=O)N2CCC([N+](C)(C)CCc3ccccc3)CC2)C2CCCC2)cc1
InChIInChI=1S/C29H41N2O2/c1-23-13-15-26(16-14-23)29(33,25-11-7-8-12-25)28(32)30-20-17-27(18-21-30)31(2,3)22-19-24-9-5-4-6-10-24/h4-6,9-10,13-16,25,27,33H,7-8,11-12,17-22H2,1-3H3/q+1
InChIKeyHFZFQBLQLXXBJO-UHFFFAOYSA-N
XLogP4.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.66
LogP ≤ 54.68
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
[(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-3-hydroxy-2-phenylpropanoyl)piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium
CID 69228611
[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-phenylacetyl)piperidin-4-yl]-[2-(4-fluorophenoxy)ethyl]-dimethylazanium
CID 154485269
[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)piperidin-4-yl]-methyl-(2-pyrrol-1-ylethyl)-(pyrrol-1-ylmethyl)azanium
CID 154105590
[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
2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 122664443

Frequently Asked Questions

What is the IUPAC name of [1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium?
The IUPAC name of [1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium (CID 25103370) is [1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium.
What is the SMILES notation for [1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium?
The canonical SMILES for [1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium is Cc1ccc(C(O)(C(=O)N2CCC([N+](C)(C)CCc3ccccc3)CC2)C2CCCC2)cc1.
What is the InChIKey of [1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium?
The InChIKey is HFZFQBLQLXXBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N2O2/c1-23-13-15-26(16-14-23)29(33,25-11-7-8-12-25)28(32)30-20-17-27(18-21-30)31(2,3)22-19-24-9-5-4-6-10-24/h4-6,9-10,13-16,25,27,33H,7-8,11-12,17-22H2,1-3H3/q+1.
What are the key properties of [1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium?
[1-[2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium has a molecular weight of 449.66 g/mol, XLogP of 4.68, 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-(4-methylphenyl)acetyl]piperidin-4-yl]-dimethyl-(2-phenylethyl)azanium is sourced from PubChem (CID 25103370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).