(1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride

C23H30ClNO3 — CID 17975

IUPAC(1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride
SMILESCCOC(C(=O)OC1CC[NH+](CC)CC1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C23H29NO3.ClH/c1-3-24-17-15-21(16-18-24)27-22(25)23(26-4-2,19-11-7-5-8-12-19)20-13-9-6-10-14-20;/h5-14,21H,3-4,15-18H2,1-2H3;1H
InChIKeyNITKDQZDJKCWDG-UHFFFAOYSA-N
MW403.95 g/mol
LogP-0.42
Rot. Bonds7

About (1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride

(1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride (PubChem CID 17975) has the molecular formula C23H30ClNO3 and a molecular weight of 403.95 g/mol. Its IUPAC name is (1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride.

Molecular Properties

Compound Name(1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride
PubChem CID17975
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Name(1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride
SMILESCCOC(C(=O)OC1CC[NH+](CC)CC1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C23H29NO3.ClH/c1-3-24-17-15-21(16-18-24)27-22(25)23(26-4-2,19-11-7-5-8-12-19)20-13-9-6-10-14-20;/h5-14,21H,3-4,15-18H2,1-2H3;1H
InChIKeyNITKDQZDJKCWDG-UHFFFAOYSA-N
XLogP-0.42
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride?
The IUPAC name of (1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride (CID 17975) is (1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride.
What is the SMILES notation for (1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride?
The canonical SMILES for (1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride is CCOC(C(=O)OC1CC[NH+](CC)CC1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of (1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride?
The InChIKey is NITKDQZDJKCWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3.ClH/c1-3-24-17-15-21(16-18-24)27-22(25)23(26-4-2,19-11-7-5-8-12-19)20-13-9-6-10-14-20;/h5-14,21H,3-4,15-18H2,1-2H3;1H.
What are the key properties of (1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride?
(1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride has a molecular weight of 403.95 g/mol, XLogP of -0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpiperidin-1-ium-4-yl) 2-ethoxy-2,2-diphenylacetate chloride is sourced from PubChem (CID 17975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).