[2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate

C21H31NO2 — CID 24843006

IUPAC[2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate
SMILESCC(C)=CCN1CC(C)C(OC(=O)CCc2ccccc2)CC1C
InChIInChI=1S/C21H31NO2/c1-16(2)12-13-22-15-17(3)20(14-18(22)4)24-21(23)11-10-19-8-6-5-7-9-19/h5-9,12,17-18,20H,10-11,13-15H2,1-4H3
InChIKeyTXJXNAGUOQYDNF-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.23
Rot. Bonds6

About [2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate

[2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate (PubChem CID 24843006) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is [2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate
PubChem CID24843006
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name[2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate
SMILESCC(C)=CCN1CC(C)C(OC(=O)CCc2ccccc2)CC1C
InChIInChI=1S/C21H31NO2/c1-16(2)12-13-22-15-17(3)20(14-18(22)4)24-21(23)11-10-19-8-6-5-7-9-19/h5-9,12,17-18,20H,10-11,13-15H2,1-4H3
InChIKeyTXJXNAGUOQYDNF-UHFFFAOYSA-N
XLogP4.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3-phenylpropanoyloxy)cyclohexyl] 3-phenylpropanoate
CID 134843861
[(3S,4S)-3-hydroxy-2-oxopiperidin-4-yl] 3-phenylpropanoate
CID 94203015
2-aminoacetic acid;(2-methylcyclopropyl) 3-pyridin-3-ylpropanoate
CID 67301170
2,4-dimethyl-1-(3-methylbut-2-enyl)pyrrolidine
CID 126995395
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
(4-hydroxycyclohexyl) 3-phenylpropanoate
CID 132584936
[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate
CID 51417803
[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl] 3-phenylpropanoate
CID 51417806
propanoyl 3-phenylpropanoate
CID 19437711
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 59950679
tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate
CID 57288346
2-(hydroxymethyl)-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 175740726

Frequently Asked Questions

What is the IUPAC name of [2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate?
The IUPAC name of [2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate (CID 24843006) is [2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate.
What is the SMILES notation for [2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate?
The canonical SMILES for [2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate is CC(C)=CCN1CC(C)C(OC(=O)CCc2ccccc2)CC1C.
What is the InChIKey of [2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate?
The InChIKey is TXJXNAGUOQYDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-16(2)12-13-22-15-17(3)20(14-18(22)4)24-21(23)11-10-19-8-6-5-7-9-19/h5-9,12,17-18,20H,10-11,13-15H2,1-4H3.
What are the key properties of [2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate?
[2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate has a molecular weight of 329.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-1-(3-methylbut-2-enyl)piperidin-4-yl] 3-phenylpropanoate is sourced from PubChem (CID 24843006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).