[4-(3-benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride

C21H26ClNO2 — CID 12542612

IUPAC[4-(3-benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride
SMILESCC(=O)OC1(c2cccc(Cc3ccccc3)c2)CCN(C)CC1.Cl
InChIInChI=1S/C21H25NO2.ClH/c1-17(23)24-21(11-13-22(2)14-12-21)20-10-6-9-19(16-20)15-18-7-4-3-5-8-18;/h3-10,16H,11-15H2,1-2H3;1H
InChIKeyHWCDPKMSZRLNIT-UHFFFAOYSA-N
MW359.90 g/mol
LogP4.18
Rot. Bonds4

About [4-(3-benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride

[4-(3-benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride (PubChem CID 12542612) has the molecular formula C21H26ClNO2 and a molecular weight of 359.90 g/mol. Its IUPAC name is [4-(3-benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-(3-benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride
PubChem CID12542612
Molecular FormulaC21H26ClNO2
Molecular Weight359.90 g/mol
Exact Mass359.17
IUPAC Name[4-(3-benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride
SMILESCC(=O)OC1(c2cccc(Cc3ccccc3)c2)CCN(C)CC1.Cl
InChIInChI=1S/C21H25NO2.ClH/c1-17(23)24-21(11-13-22(2)14-12-21)20-10-6-9-19(16-20)15-18-7-4-3-5-8-18;/h3-10,16H,11-15H2,1-2H3;1H
InChIKeyHWCDPKMSZRLNIT-UHFFFAOYSA-N
XLogP4.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(3-benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride?
The IUPAC name of [4-(3-benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride (CID 12542612) is [4-(3-benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride.
What is the SMILES notation for [4-(3-benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride?
The canonical SMILES for [4-(3-benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride is CC(=O)OC1(c2cccc(Cc3ccccc3)c2)CCN(C)CC1.Cl.
What is the InChIKey of [4-(3-benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride?
The InChIKey is HWCDPKMSZRLNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.ClH/c1-17(23)24-21(11-13-22(2)14-12-21)20-10-6-9-19(16-20)15-18-7-4-3-5-8-18;/h3-10,16H,11-15H2,1-2H3;1H.
What are the key properties of [4-(3-benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride?
[4-(3-benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride has a molecular weight of 359.90 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-benzylphenyl)-1-methylpiperidin-4-yl] acetate;hydrochloride is sourced from PubChem (CID 12542612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).