ethyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride

C20H30ClNO2 — CID 6444856

IUPACethyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C20H30NO2.ClH/c1-3-23-20(22)17-21(13-8-5-9-14-21)15-12-18(2)16-19-10-6-4-7-11-19;/h4,6-7,10-12H,3,5,8-9,13-17H2,1-2H3;1H/q+1;/p-1/b18-12+;
InChIKeyOEBVFWRVOBVICB-XMMWENQYSA-M
MW351.92 g/mol
LogP0.74
Rot. Bonds7

About ethyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride

ethyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6444856) has the molecular formula C20H30ClNO2 and a molecular weight of 351.92 g/mol. Its IUPAC name is ethyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Nameethyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6444856
Molecular FormulaC20H30ClNO2
Molecular Weight351.92 g/mol
Exact Mass351.20
IUPAC Nameethyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C20H30NO2.ClH/c1-3-23-20(22)17-21(13-8-5-9-14-21)15-12-18(2)16-19-10-6-4-7-11-19;/h4,6-7,10-12H,3,5,8-9,13-17H2,1-2H3;1H/q+1;/p-1/b18-12+;
InChIKeyOEBVFWRVOBVICB-XMMWENQYSA-M
XLogP0.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.92
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of ethyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6444856) is ethyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for ethyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for ethyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-].
What is the InChIKey of ethyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is OEBVFWRVOBVICB-XMMWENQYSA-M. The full InChI is InChI=1S/C20H30NO2.ClH/c1-3-23-20(22)17-21(13-8-5-9-14-21)15-12-18(2)16-19-10-6-4-7-11-19;/h4,6-7,10-12H,3,5,8-9,13-17H2,1-2H3;1H/q+1;/p-1/b18-12+;.
What are the key properties of ethyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
ethyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 351.92 g/mol, XLogP of 0.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6444856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).