2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate

C24H33N2O2+ — CID 24842416

IUPAC2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate
SMILESCC[N+]1(C)CCN(CCOC(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H33N2O2/c1-3-26(2)17-14-25(15-18-26)16-19-28-24(27)20-23(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,23H,3,14-20H2,1-2H3/q+1
InChIKeyCZMYQUKIEUBEQT-UHFFFAOYSA-N
MW381.54 g/mol
LogP3.53
Rot. Bonds8

About 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate

2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate (PubChem CID 24842416) has the molecular formula C24H33N2O2+ and a molecular weight of 381.54 g/mol. Its IUPAC name is 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate.

Molecular Properties

Compound Name2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate
PubChem CID24842416
Molecular FormulaC24H33N2O2+
Molecular Weight381.54 g/mol
Exact Mass381.25
IUPAC Name2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate
SMILESCC[N+]1(C)CCN(CCOC(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H33N2O2/c1-3-26(2)17-14-25(15-18-26)16-19-28-24(27)20-23(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,23H,3,14-20H2,1-2H3/q+1
InChIKeyCZMYQUKIEUBEQT-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-yl)ethyl 3,3-diphenylpropanoate;oxalic acid
CID 54582119
2-[4-(2,2-diphenylethyl)piperazin-1-yl]ethyl 3-oxobutanoate
CID 13488733
2-pyrrolidin-1-ylethyl (2S)-2-hydroxy-2-phenylacetate
CID 95562526
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
1-(4-butyl-4-methylpiperazin-4-ium-1-yl)-3,3-diphenylpropan-1-one iodide
CID 3030264
1-(4-butylpiperazin-1-yl)-3,3-diphenylpropan-1-one
CID 20795205
2-morpholin-4-ylethyl 2-iodo-2-phenylacetate
CID 162508627
propyl (3S)-3-hydroxy-3-phenylpropanoate
CID 102185519
2-morpholin-4-ylethyl 2-phenylacetate
CID 797103
[3-(4-benzhydrylpiperazin-1-yl)-1-phenylpropyl] propanoate
CID 3073540
2-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119843308
1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide
CID 21151667

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate?
The IUPAC name of 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate (CID 24842416) is 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate.
What is the SMILES notation for 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate?
The canonical SMILES for 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate is CC[N+]1(C)CCN(CCOC(=O)CC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate?
The InChIKey is CZMYQUKIEUBEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N2O2/c1-3-26(2)17-14-25(15-18-26)16-19-28-24(27)20-23(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,23H,3,14-20H2,1-2H3/q+1.
What are the key properties of 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate?
2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate has a molecular weight of 381.54 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl 3,3-diphenylpropanoate is sourced from PubChem (CID 24842416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).