methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride

C21H32ClNO4 — CID 19602758

IUPACmethyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc(C2CCC(OCC3CCNCC3)CC2)cc1.Cl
InChIInChI=1S/C21H31NO4.ClH/c1-24-21(23)15-26-20-8-4-18(5-9-20)17-2-6-19(7-3-17)25-14-16-10-12-22-13-11-16;/h4-5,8-9,16-17,19,22H,2-3,6-7,10-15H2,1H3;1H
InChIKeyZZDHUFKTSWCNSD-UHFFFAOYSA-N
MW397.94 g/mol
LogP3.70
Rot. Bonds7

About methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride

methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride (PubChem CID 19602758) has the molecular formula C21H32ClNO4 and a molecular weight of 397.94 g/mol. Its IUPAC name is methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride
PubChem CID19602758
Molecular FormulaC21H32ClNO4
Molecular Weight397.94 g/mol
Exact Mass397.20
IUPAC Namemethyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1ccc(C2CCC(OCC3CCNCC3)CC2)cc1.Cl
InChIInChI=1S/C21H31NO4.ClH/c1-24-21(23)15-26-20-8-4-18(5-9-20)17-2-6-19(7-3-17)25-14-16-10-12-22-13-11-16;/h4-5,8-9,16-17,19,22H,2-3,6-7,10-15H2,1H3;1H
InChIKeyZZDHUFKTSWCNSD-UHFFFAOYSA-N
XLogP3.70
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.94
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride?
The IUPAC name of methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride (CID 19602758) is methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride?
The canonical SMILES for methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride is COC(=O)COc1ccc(C2CCC(OCC3CCNCC3)CC2)cc1.Cl.
What is the InChIKey of methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride?
The InChIKey is ZZDHUFKTSWCNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4.ClH/c1-24-21(23)15-26-20-8-4-18(5-9-20)17-2-6-19(7-3-17)25-14-16-10-12-22-13-11-16;/h4-5,8-9,16-17,19,22H,2-3,6-7,10-15H2,1H3;1H.
What are the key properties of methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride?
methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride has a molecular weight of 397.94 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(piperidin-4-ylmethoxy)cyclohexyl]phenoxy]acetate;hydrochloride is sourced from PubChem (CID 19602758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).