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

C23H30ClNO3 — CID 17932

IUPAC(1-ethylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride
SMILESCC[NH+]1CCC(COC(=O)C(OC)(c2ccccc2)c2ccccc2)CC1.[Cl-]
InChIInChI=1S/C23H29NO3.ClH/c1-3-24-16-14-19(15-17-24)18-27-22(25)23(26-2,20-10-6-4-7-11-20)21-12-8-5-9-13-21;/h4-13,19H,3,14-18H2,1-2H3;1H
InChIKeyNMYOCLYEYQNAFH-UHFFFAOYSA-N
MW403.95 g/mol
LogP-0.56
Rot. Bonds7

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

(1-ethylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride (PubChem CID 17932) has the molecular formula C23H30ClNO3 and a molecular weight of 403.95 g/mol. Its IUPAC name is (1-ethylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride.

Molecular Properties

Compound Name(1-ethylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride
PubChem CID17932
Molecular FormulaC23H30ClNO3
Molecular Weight403.95 g/mol
Exact Mass403.19
IUPAC Name(1-ethylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride
SMILESCC[NH+]1CCC(COC(=O)C(OC)(c2ccccc2)c2ccccc2)CC1.[Cl-]
InChIInChI=1S/C23H29NO3.ClH/c1-3-24-16-14-19(15-17-24)18-27-22(25)23(26-2,20-10-6-4-7-11-20)21-12-8-5-9-13-21;/h4-13,19H,3,14-18H2,1-2H3;1H
InChIKeyNMYOCLYEYQNAFH-UHFFFAOYSA-N
XLogP-0.56
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 ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Propiverine
CID 4942
1-Methyl-4-piperidyl benzilate
CID 77157
Dimenoxadol
CID 17036
Pipoxolan Hydrochloride
CID 28931
Propiverine Hydrochloride
CID 441412
Piperidin-3-yl hydroxy(diphenyl)acetate
CID 42243
Denaverine
CID 71130
4-Piperidyl benzilate
CID 524284
(1-Ethylpiperidin-4-yl) 2-hydroxy-2,2-diphenylacetate
CID 15636667
Benzeneacetic acid, alpha-(2-ethylbutoxy)-alpha-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride (1:1)
CID 9866796
Pipoxolan
CID 28932
8,8-Dimethyl-3,3-diphenyl-1,4-dioxa-8-azoniaspiro[4.5]decan-2-one iodide
CID 12872436

Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride?
The IUPAC name of (1-ethylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride (CID 17932) is (1-ethylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride.
What is the SMILES notation for (1-ethylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride?
The canonical SMILES for (1-ethylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride is CC[NH+]1CCC(COC(=O)C(OC)(c2ccccc2)c2ccccc2)CC1.[Cl-].
What is the InChIKey of (1-ethylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride?
The InChIKey is NMYOCLYEYQNAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3.ClH/c1-3-24-16-14-19(15-17-24)18-27-22(25)23(26-2,20-10-6-4-7-11-20)21-12-8-5-9-13-21;/h4-13,19H,3,14-18H2,1-2H3;1H.
What are the key properties of (1-ethylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride?
(1-ethylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride has a molecular weight of 403.95 g/mol, XLogP of -0.56, 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)methyl 2-methoxy-2,2-diphenylacetate chloride is sourced from PubChem (CID 17932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).