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

C21H32ClNO2 — CID 6444858

IUPACpropyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C21H32NO2.ClH/c1-3-16-24-21(23)18-22(13-8-5-9-14-22)15-12-19(2)17-20-10-6-4-7-11-20;/h4,6-7,10-12H,3,5,8-9,13-18H2,1-2H3;1H/q+1;/p-1/b19-12+;
InChIKeyBPGZXEVTPFMSCQ-NNTHFVATSA-M
MW365.95 g/mol
LogP1.13
Rot. Bonds8

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

propyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6444858) has the molecular formula C21H32ClNO2 and a molecular weight of 365.95 g/mol. Its IUPAC name is propyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Namepropyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6444858
Molecular FormulaC21H32ClNO2
Molecular Weight365.95 g/mol
Exact Mass365.21
IUPAC Namepropyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C21H32NO2.ClH/c1-3-16-24-21(23)18-22(13-8-5-9-14-22)15-12-19(2)17-20-10-6-4-7-11-20;/h4,6-7,10-12H,3,5,8-9,13-18H2,1-2H3;1H/q+1;/p-1/b19-12+;
InChIKeyBPGZXEVTPFMSCQ-NNTHFVATSA-M
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.95
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Phenylpropyl)morpholine
CID 782728
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
Diethyl benzyliminodiacetate
CID 5235503

Frequently Asked Questions

What is the IUPAC name of propyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of propyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6444858) is propyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for propyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for propyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-].
What is the InChIKey of propyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is BPGZXEVTPFMSCQ-NNTHFVATSA-M. The full InChI is InChI=1S/C21H32NO2.ClH/c1-3-16-24-21(23)18-22(13-8-5-9-14-22)15-12-19(2)17-20-10-6-4-7-11-20;/h4,6-7,10-12H,3,5,8-9,13-18H2,1-2H3;1H/q+1;/p-1/b19-12+;.
What are the key properties of propyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
propyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 365.95 g/mol, XLogP of 1.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6444858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).