1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride

C23H28ClNO3 — CID 10644767

IUPAC1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride
SMILESO=C(O)C1CCC[NH+](CCOCC=C(c2ccccc2)c2ccccc2)C1.[Cl-]
InChIInChI=1S/C23H27NO3.ClH/c25-23(26)21-12-7-14-24(18-21)15-17-27-16-13-22(19-8-3-1-4-9-19)20-10-5-2-6-11-20;/h1-6,8-11,13,21H,7,12,14-18H2,(H,25,26);1H
InChIKeyWWXHHBMCYYVJSF-UHFFFAOYSA-N
MW401.93 g/mol
LogP-0.48
Rot. Bonds8

About 1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride

1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride (PubChem CID 10644767) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is 1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride.

Molecular Properties

Compound Name1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride
PubChem CID10644767
Molecular FormulaC23H28ClNO3
Molecular Weight401.93 g/mol
Exact Mass401.18
IUPAC Name1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride
SMILESO=C(O)C1CCC[NH+](CCOCC=C(c2ccccc2)c2ccccc2)C1.[Cl-]
InChIInChI=1S/C23H27NO3.ClH/c25-23(26)21-12-7-14-24(18-21)15-17-27-16-13-22(19-8-3-1-4-9-19)20-10-5-2-6-11-20;/h1-6,8-11,13,21H,7,12,14-18H2,(H,25,26);1H
InChIKeyWWXHHBMCYYVJSF-UHFFFAOYSA-N
XLogP-0.48
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.93
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid 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-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride?
The IUPAC name of 1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride (CID 10644767) is 1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride.
What is the SMILES notation for 1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride?
The canonical SMILES for 1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride is O=C(O)C1CCC[NH+](CCOCC=C(c2ccccc2)c2ccccc2)C1.[Cl-].
What is the InChIKey of 1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride?
The InChIKey is WWXHHBMCYYVJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3.ClH/c25-23(26)21-12-7-14-24(18-21)15-17-27-16-13-22(19-8-3-1-4-9-19)20-10-5-2-6-11-20;/h1-6,8-11,13,21H,7,12,14-18H2,(H,25,26);1H.
What are the key properties of 1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride?
1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride has a molecular weight of 401.93 g/mol, XLogP of -0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-diphenylprop-2-enoxy)ethyl]piperidin-1-ium-3-carboxylic acid chloride is sourced from PubChem (CID 10644767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).