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

C17H24ClNO3 — CID 146048052

IUPAC[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate;hydrochloride
SMILESCCC(=O)C1(c2cccc(OC(C)=O)c2)CCN(C)CC1.Cl
InChIInChI=1S/C17H23NO3.ClH/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;1H
InChIKeyUZFZUVYGKCHZEV-UHFFFAOYSA-N
MW325.84 g/mol
LogP2.98
Rot. Bonds4

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

[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate;hydrochloride (PubChem CID 146048052) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate;hydrochloride
PubChem CID146048052
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate;hydrochloride
SMILESCCC(=O)C1(c2cccc(OC(C)=O)c2)CCN(C)CC1.Cl
InChIInChI=1S/C17H23NO3.ClH/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;1H
InChIKeyUZFZUVYGKCHZEV-UHFFFAOYSA-N
XLogP2.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate;hydrochloride?
The IUPAC name of [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate;hydrochloride (CID 146048052) is [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate;hydrochloride.
What is the SMILES notation for [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate;hydrochloride?
The canonical SMILES for [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate;hydrochloride is CCC(=O)C1(c2cccc(OC(C)=O)c2)CCN(C)CC1.Cl.
What is the InChIKey of [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate;hydrochloride?
The InChIKey is UZFZUVYGKCHZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3.ClH/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;1H.
What are the key properties of [3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate;hydrochloride?
[3-(1-methyl-4-propanoylpiperidin-4-yl)phenyl] acetate;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 2.98, 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;hydrochloride is sourced from PubChem (CID 146048052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).