[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate

C17H23NO3 — CID 23275697

IUPAC[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate
SMILESCCC(=O)C1(c2cccc(OC(C)=O)c2)CCN(C)CC1
InChIInChI=1S/C17H23NO3/c1-4-16(20)17(8-10-18(3)11-9-17)14-6-5-7-15(12-14)21-13(2)19/h5-7,12H,4,8-11H2,1-3H3
InChIKeyUHZAKWBTNFQWFQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.55
Rot. Bonds4

About [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate

[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate (PubChem CID 23275697) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate
PubChem CID23275697
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate
SMILESCCC(=O)C1(c2cccc(OC(C)=O)c2)CCN(C)CC1
InChIInChI=1S/C17H23NO3/c1-4-16(20)17(8-10-18(3)11-9-17)14-6-5-7-15(12-14)21-13(2)19/h5-7,12H,4,8-11H2,1-3H3
InChIKeyUHZAKWBTNFQWFQ-UHFFFAOYSA-N
XLogP2.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate?
The IUPAC name of [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate (CID 23275697) is [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate.
What is the SMILES notation for [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate?
The canonical SMILES for [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate is CCC(=O)C1(c2cccc(OC(C)=O)c2)CCN(C)CC1.
What is the InChIKey of [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate?
The InChIKey is UHZAKWBTNFQWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-16(20)17(8-10-18(3)11-9-17)14-6-5-7-15(12-14)21-13(2)19/h5-7,12H,4,8-11H2,1-3H3.
What are the key properties of [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate?
[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate has a molecular weight of 289.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate is sourced from PubChem (CID 23275697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).