2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate

C23H30NO3+ — CID 4841

IUPAC2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate
SMILESCC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1
InChIInChI=1S/C23H30NO3/c1-2-24(16-10-5-11-17-24)18-19-27-22(25)23(26,20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-4,6-9,12-15,26H,2,5,10-11,16-19H2,1H3/q+1
InChIKeyOHEDKBMQRCAABJ-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.49
Rot. Bonds7

About 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate

2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate (PubChem CID 4841) has the molecular formula C23H30NO3+ and a molecular weight of 368.50 g/mol. Its IUPAC name is 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate
PubChem CID4841
Molecular FormulaC23H30NO3+
Molecular Weight368.50 g/mol
Exact Mass368.22
IUPAC Name2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate
SMILESCC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1
InChIInChI=1S/C23H30NO3/c1-2-24(16-10-5-11-17-24)18-19-27-22(25)23(26,20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-4,6-9,12-15,26H,2,5,10-11,16-19H2,1H3/q+1
InChIKeyOHEDKBMQRCAABJ-UHFFFAOYSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium
CID 3096626
2-[2-chloroethyl(methyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate
CID 6453495
[3-(1-ethylpiperidin-1-ium-1-yl)-1-phenylpropyl] carbamate
CID 54514526
(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 134089984
2-ethoxyethyl 2-amino-2-phenylpropanoate
CID 62488733
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740
3-(4-methyl-1,4-diazepan-1-yl)propyl 2-hydroxy-2,2-diphenylacetate
CID 134109617
2-(diethylamino)ethyl 2-hydroxy-2-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate;hydrochloride
CID 138397138
cyanomethyl 2-hydroxy-2,2-diphenylacetate
CID 2672911
[2-(cyclohexylamino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 2676355
2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide
CID 21126788

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate (CID 4841) is 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate is CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1.
What is the InChIKey of 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate?
The InChIKey is OHEDKBMQRCAABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30NO3/c1-2-24(16-10-5-11-17-24)18-19-27-22(25)23(26,20-12-6-3-7-13-20)21-14-8-4-9-15-21/h3-4,6-9,12-15,26H,2,5,10-11,16-19H2,1H3/q+1.
What are the key properties of 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate?
2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate has a molecular weight of 368.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 4841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).