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

C24H32ClNO3 — CID 17914

IUPAC(1-ethylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride
SMILESCCOC(C(=O)OCC1CC[NH+](CC)CC1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C24H31NO3.ClH/c1-3-25-17-15-20(16-18-25)19-27-23(26)24(28-4-2,21-11-7-5-8-12-21)22-13-9-6-10-14-22;/h5-14,20H,3-4,15-19H2,1-2H3;1H
InChIKeyKFKXXNRCHAGKAD-UHFFFAOYSA-N
MW417.98 g/mol
LogP-0.17
Rot. Bonds8

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

(1-ethylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride (PubChem CID 17914) has the molecular formula C24H32ClNO3 and a molecular weight of 417.98 g/mol. Its IUPAC name is (1-ethylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride.

Molecular Properties

Compound Name(1-ethylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride
PubChem CID17914
Molecular FormulaC24H32ClNO3
Molecular Weight417.98 g/mol
Exact Mass417.21
IUPAC Name(1-ethylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride
SMILESCCOC(C(=O)OCC1CC[NH+](CC)CC1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C24H31NO3.ClH/c1-3-25-17-15-20(16-18-25)19-27-23(26)24(28-4-2,21-11-7-5-8-12-21)22-13-9-6-10-14-22;/h5-14,20H,3-4,15-19H2,1-2H3;1H
InChIKeyKFKXXNRCHAGKAD-UHFFFAOYSA-N
XLogP-0.17
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride?
The IUPAC name of (1-ethylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride (CID 17914) is (1-ethylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride.
What is the SMILES notation for (1-ethylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride?
The canonical SMILES for (1-ethylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride is CCOC(C(=O)OCC1CC[NH+](CC)CC1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of (1-ethylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride?
The InChIKey is KFKXXNRCHAGKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3.ClH/c1-3-25-17-15-20(16-18-25)19-27-23(26)24(28-4-2,21-11-7-5-8-12-21)22-13-9-6-10-14-22;/h5-14,20H,3-4,15-19H2,1-2H3;1H.
What are the key properties of (1-ethylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride?
(1-ethylpiperidin-1-ium-4-yl)methyl 2-ethoxy-2,2-diphenylacetate chloride has a molecular weight of 417.98 g/mol, XLogP of -0.17, 8 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)methyl 2-ethoxy-2,2-diphenylacetate chloride is sourced from PubChem (CID 17914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).