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

C22H33ClNO2+ — CID 6446606

IUPACbutyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
SMILESCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1
InChIInChI=1S/C22H33ClNO2/c1-3-4-16-26-22(25)18-24(13-8-5-9-14-24)15-12-19(2)17-20-10-6-7-11-21(20)23/h6-7,10-12H,3-5,8-9,13-18H2,1-2H3/q+1/b19-12+
InChIKeyIMTPVGMVIJWXBP-XDHOZWIPSA-N
MW378.96 g/mol
LogP5.17
Rot. Bonds9

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

butyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate (PubChem CID 6446606) has the molecular formula C22H33ClNO2+ and a molecular weight of 378.96 g/mol. Its IUPAC name is butyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
PubChem CID6446606
Molecular FormulaC22H33ClNO2+
Molecular Weight378.96 g/mol
Exact Mass378.22
IUPAC Namebutyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
SMILESCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1
InChIInChI=1S/C22H33ClNO2/c1-3-4-16-26-22(25)18-24(13-8-5-9-14-24)15-12-19(2)17-20-10-6-7-11-21(20)23/h6-7,10-12H,3-5,8-9,13-18H2,1-2H3/q+1/b19-12+
InChIKeyIMTPVGMVIJWXBP-XDHOZWIPSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.96
LogP ≤ 55.17
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'}

Analyze butyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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
butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6444861
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
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
decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6912225
ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride
CID 6445944
1-O-butyl 10-O-[2-(2-chlorophenyl)ethyl] decanedioate
CID 91715987

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate?
The IUPAC name of butyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate (CID 6446606) is butyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate.
What is the SMILES notation for butyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate?
The canonical SMILES for butyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate is CCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.
What is the InChIKey of butyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate?
The InChIKey is IMTPVGMVIJWXBP-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H33ClNO2/c1-3-4-16-26-22(25)18-24(13-8-5-9-14-24)15-12-19(2)17-20-10-6-7-11-21(20)23/h6-7,10-12H,3-5,8-9,13-18H2,1-2H3/q+1/b19-12+.
What are the key properties of butyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate?
butyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate has a molecular weight of 378.96 g/mol, XLogP of 5.17, 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)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate is sourced from PubChem (CID 6446606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).