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

C22H34ClNO2 — CID 6444860

IUPACbutyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C22H34NO2.ClH/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;1H/q+1;/p-1/b20-13+;
InChIKeyVNLCKLBPCMKOGB-UNUAAEKOSA-M
MW379.97 g/mol
LogP1.52
Rot. Bonds9

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

butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6444860) has the molecular formula C22H34ClNO2 and a molecular weight of 379.97 g/mol. Its IUPAC name is butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Namebutyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6444860
Molecular FormulaC22H34ClNO2
Molecular Weight379.97 g/mol
Exact Mass379.23
IUPAC Namebutyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C22H34NO2.ClH/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;1H/q+1;/p-1/b20-13+;
InChIKeyVNLCKLBPCMKOGB-UNUAAEKOSA-M
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.97
LogP ≤ 51.52
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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Related Compounds

Ethyl 2-(4-benzylpiperazin-1-yl)acetate
CID 5060109
Ethyl 1-(3-phenyl-2-propen-1-yl)-4-piperidinecarboxylate
CID 782814
1-piperidin-1-ylpropan-2-yl (E)-3-phenylprop-2-enoate;hydrochloride
CID 5736625
(2-methoxy-2-oxoethyl)dimethyl[(2Z)-3-phenylprop-2-en-1-yl]azanium bromide
CID 16192814
3-Phenylpropyl morpholin-4-ylacetate
CID 658343
3-Phenylpropyl 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide
CID 9551070
1-Methyl-1-(3-phenyl-propoxycarbonylmethyl)-pyrrolidinium
CID 12004630
1-Methyl-1-(2-oxo-2-(3-(p-tolyl)propoxy)ethyl)piperidin-1-ium iodide
CID 16192732
3-(4-Methylphenyl)propyl piperidin-1-ylacetate
CID 4169248
Ethyl (4-benzylpiperidin-1-yl)(oxo)acetate
CID 3912049
((Z)-3-Chloro-but-2-enyl)-dimethyl-phenethyloxycarbonylmethyl-ammonium
CID 16682240
Diethyl benzyliminodiacetate
CID 5235503

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 chloride?
The IUPAC name of butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6444860) is butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-].
What is the InChIKey of butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is VNLCKLBPCMKOGB-UNUAAEKOSA-M. The full InChI is InChI=1S/C22H34NO2.ClH/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;1H/q+1;/p-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 chloride?
butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 379.97 g/mol, XLogP of 1.52, 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 chloride is sourced from PubChem (CID 6444860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).