(1-butyl-4-phenylpiperidin-4-yl) acetate;hydrochloride

C17H26ClNO2 — CID 3063954

IUPAC(1-butyl-4-phenylpiperidin-4-yl) acetate;hydrochloride
SMILESCCCCN1CCC(OC(C)=O)(c2ccccc2)CC1.Cl
InChIInChI=1S/C17H25NO2.ClH/c1-3-4-12-18-13-10-17(11-14-18,20-15(2)19)16-8-6-5-7-9-16;/h5-9H,3-4,10-14H2,1-2H3;1H
InChIKeyAOZHJDAXKOEDRV-UHFFFAOYSA-N
MW311.85 g/mol
LogP3.76
Rot. Bonds5

About (1-butyl-4-phenylpiperidin-4-yl) acetate;hydrochloride

(1-butyl-4-phenylpiperidin-4-yl) acetate;hydrochloride (PubChem CID 3063954) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is (1-butyl-4-phenylpiperidin-4-yl) acetate;hydrochloride.

Molecular Properties

Compound Name(1-butyl-4-phenylpiperidin-4-yl) acetate;hydrochloride
PubChem CID3063954
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name(1-butyl-4-phenylpiperidin-4-yl) acetate;hydrochloride
SMILESCCCCN1CCC(OC(C)=O)(c2ccccc2)CC1.Cl
InChIInChI=1S/C17H25NO2.ClH/c1-3-4-12-18-13-10-17(11-14-18,20-15(2)19)16-8-6-5-7-9-16;/h5-9H,3-4,10-14H2,1-2H3;1H
InChIKeyAOZHJDAXKOEDRV-UHFFFAOYSA-N
XLogP3.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-4-phenylpiperidin-4-yl) acetate;hydrochloride?
The IUPAC name of (1-butyl-4-phenylpiperidin-4-yl) acetate;hydrochloride (CID 3063954) is (1-butyl-4-phenylpiperidin-4-yl) acetate;hydrochloride.
What is the SMILES notation for (1-butyl-4-phenylpiperidin-4-yl) acetate;hydrochloride?
The canonical SMILES for (1-butyl-4-phenylpiperidin-4-yl) acetate;hydrochloride is CCCCN1CCC(OC(C)=O)(c2ccccc2)CC1.Cl.
What is the InChIKey of (1-butyl-4-phenylpiperidin-4-yl) acetate;hydrochloride?
The InChIKey is AOZHJDAXKOEDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.ClH/c1-3-4-12-18-13-10-17(11-14-18,20-15(2)19)16-8-6-5-7-9-16;/h5-9H,3-4,10-14H2,1-2H3;1H.
What are the key properties of (1-butyl-4-phenylpiperidin-4-yl) acetate;hydrochloride?
(1-butyl-4-phenylpiperidin-4-yl) acetate;hydrochloride has a molecular weight of 311.85 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-4-phenylpiperidin-4-yl) acetate;hydrochloride is sourced from PubChem (CID 3063954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).