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

C22H34NO2+ — CID 6444861

IUPACbutyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate
SMILESCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1
InChIInChI=1S/C22H34NO2/c1-3-4-17-25-22(24)19-23(14-9-6-10-15-23)16-13-20(2)18-21-11-7-5-8-12-21/h5,7-8,11-13H,3-4,6,9-10,14-19H2,1-2H3/q+1/b20-13+
InChIKeyNEJMZUZEPIPKRC-DEDYPNTBSA-N
MW344.52 g/mol
LogP4.52
Rot. Bonds9

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

butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate (PubChem CID 6444861) has the molecular formula C22H34NO2+ and a molecular weight of 344.52 g/mol. Its IUPAC name is butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate
PubChem CID6444861
Molecular FormulaC22H34NO2+
Molecular Weight344.52 g/mol
Exact Mass344.26
IUPAC Namebutyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate
SMILESCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1
InChIInChI=1S/C22H34NO2/c1-3-4-17-25-22(24)19-23(14-9-6-10-15-23)16-13-20(2)18-21-11-7-5-8-12-21/h5,7-8,11-13H,3-4,6,9-10,14-19H2,1-2H3/q+1/b20-13+
InChIKeyNEJMZUZEPIPKRC-DEDYPNTBSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

pentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride
CID 24842818
octyl 2-[1-[(E)-3-methyl-4-[4-[4-[(E)-2-methyl-4-[1-(2-octoxy-2-oxoethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6446238
hexyl 2-[1-[(Z)-4-[4-[4-[(Z)-4-[1-(2-hexoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
CID 24842813
butyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6446606
heptyl 2-[1-[(Z)-4-[4-[4-[(Z)-4-[1-(2-heptoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride
CID 24842810
decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6446359
propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 24842821
pentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
CID 6446589
heptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
CID 20840535
ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride
CID 6445944
(4-methylcyclohexyl) 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
CID 6446581
decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6912225

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate?
The IUPAC name of butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate (CID 6444861) is butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate.
What is the SMILES notation for butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate?
The canonical SMILES for butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate is CCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.
What is the InChIKey of butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate?
The InChIKey is NEJMZUZEPIPKRC-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H34NO2/c1-3-4-17-25-22(24)19-23(14-9-6-10-15-23)16-13-20(2)18-21-11-7-5-8-12-21/h5,7-8,11-13H,3-4,6,9-10,14-19H2,1-2H3/q+1/b20-13+.
What are the key properties of butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate?
butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate has a molecular weight of 344.52 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate is sourced from PubChem (CID 6444861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).