[4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate

C17H24ClNO3 — CID 70500719

IUPAC[4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate
SMILESCOCC(C)c1cc(Cl)c(N2CCCCC2)cc1OC(C)=O
InChIInChI=1S/C17H24ClNO3/c1-12(11-21-3)14-9-15(18)16(10-17(14)22-13(2)20)19-7-5-4-6-8-19/h9-10,12H,4-8,11H2,1-3H3
InChIKeyHFOOHDUALMGREV-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.01
Rot. Bonds5

About [4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate

[4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate (PubChem CID 70500719) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is [4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate.

Molecular Properties

Compound Name[4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate
PubChem CID70500719
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name[4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate
SMILESCOCC(C)c1cc(Cl)c(N2CCCCC2)cc1OC(C)=O
InChIInChI=1S/C17H24ClNO3/c1-12(11-21-3)14-9-15(18)16(10-17(14)22-13(2)20)19-7-5-4-6-8-19/h9-10,12H,4-8,11H2,1-3H3
InChIKeyHFOOHDUALMGREV-UHFFFAOYSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.01
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 [4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate?
The IUPAC name of [4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate (CID 70500719) is [4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate.
What is the SMILES notation for [4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate?
The canonical SMILES for [4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate is COCC(C)c1cc(Cl)c(N2CCCCC2)cc1OC(C)=O.
What is the InChIKey of [4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate?
The InChIKey is HFOOHDUALMGREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-12(11-21-3)14-9-15(18)16(10-17(14)22-13(2)20)19-7-5-4-6-8-19/h9-10,12H,4-8,11H2,1-3H3.
What are the key properties of [4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate?
[4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate has a molecular weight of 325.84 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(1-methoxypropan-2-yl)-5-piperidin-1-ylphenyl] acetate is sourced from PubChem (CID 70500719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).