1-Ethyl-1-[2-(hydroxydiphenylacetoxy)ethyl]piperidinium

C23H30NO3+ — CID 4841

IUPAC2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate
SMILESCC[N+]1(CCCCC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O
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
LogP3.90
Rot. Bonds8

About 1-Ethyl-1-[2-(hydroxydiphenylacetoxy)ethyl]piperidinium

1-Ethyl-1-[2-(hydroxydiphenylacetoxy)ethyl]piperidinium (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 Name1-Ethyl-1-[2-(hydroxydiphenylacetoxy)ethyl]piperidinium
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(CCCCC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O
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
XLogP3.90
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity442

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Glycopyrrolate
CID 11693
Benactyzine
CID 9330
3-Quinuclidinyl benzilate
CID 23056
Oxybutynin Hydrochloride
CID 91505
Oxybutynin
CID 4634
Trospium chloride
CID 5284631
Mepenzolate
CID 4057
Spiro(8-azoniabicyclo(3.2.1)octane-8,1'-pyrrolidinium), 3-hydroxy-, chloride, benzilate
CID 107979
Propiverine
CID 4942
Glycopyrronium
CID 3494
Oxyphenonium
CID 5749
Clidinium
CID 2784

Frequently Asked Questions

What is the IUPAC name of 1-Ethyl-1-[2-(hydroxydiphenylacetoxy)ethyl]piperidinium?
The IUPAC name of 1-Ethyl-1-[2-(hydroxydiphenylacetoxy)ethyl]piperidinium (CID 4841) is 2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for 1-Ethyl-1-[2-(hydroxydiphenylacetoxy)ethyl]piperidinium?
The canonical SMILES for 1-Ethyl-1-[2-(hydroxydiphenylacetoxy)ethyl]piperidinium is CC[N+]1(CCCCC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.
What is the InChIKey of 1-Ethyl-1-[2-(hydroxydiphenylacetoxy)ethyl]piperidinium?
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 1-Ethyl-1-[2-(hydroxydiphenylacetoxy)ethyl]piperidinium?
1-Ethyl-1-[2-(hydroxydiphenylacetoxy)ethyl]piperidinium has a molecular weight of 368.50 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Ethyl-1-[2-(hydroxydiphenylacetoxy)ethyl]piperidinium is sourced from PubChem (CID 4841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).