(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride

C21H25Cl2NO3 — CID 138400063

IUPAC(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride
SMILESCN1CCC(OC(=O)COc2ccc(Cc3ccc(Cl)cc3)cc2)CC1.Cl
InChIInChI=1S/C21H24ClNO3.ClH/c1-23-12-10-20(11-13-23)26-21(24)15-25-19-8-4-17(5-9-19)14-16-2-6-18(22)7-3-16;/h2-9,20H,10-15H2,1H3;1H
InChIKeyDAIHENKPNWXPEZ-UHFFFAOYSA-N
MW410.34 g/mol
LogP4.37
Rot. Bonds6

About (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride

(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride (PubChem CID 138400063) has the molecular formula C21H25Cl2NO3 and a molecular weight of 410.34 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride
PubChem CID138400063
Molecular FormulaC21H25Cl2NO3
Molecular Weight410.34 g/mol
Exact Mass409.12
IUPAC Name(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride
SMILESCN1CCC(OC(=O)COc2ccc(Cc3ccc(Cl)cc3)cc2)CC1.Cl
InChIInChI=1S/C21H24ClNO3.ClH/c1-23-12-10-20(11-13-23)26-21(24)15-25-19-8-4-17(5-9-19)14-16-2-6-18(22)7-3-16;/h2-9,20H,10-15H2,1H3;1H
InChIKeyDAIHENKPNWXPEZ-UHFFFAOYSA-N
XLogP4.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride?
The IUPAC name of (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride (CID 138400063) is (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride.
What is the SMILES notation for (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride?
The canonical SMILES for (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride is CN1CCC(OC(=O)COc2ccc(Cc3ccc(Cl)cc3)cc2)CC1.Cl.
What is the InChIKey of (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride?
The InChIKey is DAIHENKPNWXPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3.ClH/c1-23-12-10-20(11-13-23)26-21(24)15-25-19-8-4-17(5-9-19)14-16-2-6-18(22)7-3-16;/h2-9,20H,10-15H2,1H3;1H.
What are the key properties of (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride?
(1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride has a molecular weight of 410.34 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 2-[4-[(4-chlorophenyl)methyl]phenoxy]acetate;hydrochloride is sourced from PubChem (CID 138400063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).