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'}

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Related Compounds

1-[2-[3,3-bis(2-methylphenyl)prop-2-enoxy]ethyl]piperidin-1-ium-3-carboxylic acid chloride
CID 10526608
(3R)-1-[3-(3,3-diphenylprop-2-enoxy)propyl]piperidine-3-carboxylic acid
CID 54444555
2-[2-[2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7380178
1-[2-[3,3-bis(4-fluorophenyl)prop-2-enoxy]ethyl]piperidine-3-carboxylic acid
CID 10503147
(3S)-1-[2-[(E)-[(2-methylphenyl)-(4-methylthiophen-2-yl)methylidene]amino]oxyethyl]piperidin-1-ium-3-carboxylic acid chloride
CID 10622168
2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379355
(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2182374
1-[2-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethoxy]phenyl]ethanone
CID 7379412
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277
azepan-1-yl-[(3S)-1-(3-phenylpropyl)piperidin-1-ium-3-yl]methanone
CID 7344238
ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride
CID 10767315
ethyl (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride
CID 10528707

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).