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

C22H28ClNO3 — CID 17906

IUPAC(1-methylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride
SMILESCOC(C(=O)OCC1CC[NH+](C)CC1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C22H27NO3.ClH/c1-23-15-13-18(14-16-23)17-26-21(24)22(25-2,19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-12,18H,13-17H2,1-2H3;1H
InChIKeyCMYQBORKHONVIM-UHFFFAOYSA-N
MW389.92 g/mol
LogP-0.95
Rot. Bonds6

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

(1-methylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride (PubChem CID 17906) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride
PubChem CID17906
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name(1-methylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride
SMILESCOC(C(=O)OCC1CC[NH+](C)CC1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C22H27NO3.ClH/c1-23-15-13-18(14-16-23)17-26-21(24)22(25-2,19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-12,18H,13-17H2,1-2H3;1H
InChIKeyCMYQBORKHONVIM-UHFFFAOYSA-N
XLogP-0.95
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 5-0.95
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-methylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride?
The IUPAC name of (1-methylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride (CID 17906) is (1-methylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride.
What is the SMILES notation for (1-methylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride?
The canonical SMILES for (1-methylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride is COC(C(=O)OCC1CC[NH+](C)CC1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of (1-methylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride?
The InChIKey is CMYQBORKHONVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3.ClH/c1-23-15-13-18(14-16-23)17-26-21(24)22(25-2,19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-12,18H,13-17H2,1-2H3;1H.
What are the key properties of (1-methylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride?
(1-methylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride has a molecular weight of 389.92 g/mol, XLogP of -0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-4-yl)methyl 2-methoxy-2,2-diphenylacetate chloride is sourced from PubChem (CID 17906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).