methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride

C20H32ClN3O3 — CID 120967453

IUPACmethyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1c(C)cc(CN2CCC(N3CCNCC3)C2)cc1C.Cl
InChIInChI=1S/C20H31N3O3.ClH/c1-15-10-17(11-16(2)20(15)26-14-19(24)25-3)12-22-7-4-18(13-22)23-8-5-21-6-9-23;/h10-11,18,21H,4-9,12-14H2,1-3H3;1H
InChIKeyPLUFUZJVPNDVSM-UHFFFAOYSA-N
MW397.95 g/mol
LogP1.76
Rot. Bonds6

About methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride

methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride (PubChem CID 120967453) has the molecular formula C20H32ClN3O3 and a molecular weight of 397.95 g/mol. Its IUPAC name is methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride
PubChem CID120967453
Molecular FormulaC20H32ClN3O3
Molecular Weight397.95 g/mol
Exact Mass397.21
IUPAC Namemethyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride
SMILESCOC(=O)COc1c(C)cc(CN2CCC(N3CCNCC3)C2)cc1C.Cl
InChIInChI=1S/C20H31N3O3.ClH/c1-15-10-17(11-16(2)20(15)26-14-19(24)25-3)12-22-7-4-18(13-22)23-8-5-21-6-9-23;/h10-11,18,21H,4-9,12-14H2,1-3H3;1H
InChIKeyPLUFUZJVPNDVSM-UHFFFAOYSA-N
XLogP1.76
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate
CID 120967454
1-[1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120967554
methyl 2-[2-ethoxy-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenoxy]acetate
CID 120997687
N-ethyl-2-[2-methoxy-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetamide
CID 120968045
1-[1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967766
1-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967858
methyl 4-(3-piperazin-1-ylpyrrolidin-1-yl)butanoate
CID 112739454
methyl 2-[4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-2,6-dimethylphenoxy]acetate
CID 120780333
1-[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968330
1-[1-[[4-(4-methoxyphenoxy)phenyl]methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120968141
methyl 2-(4-piperazin-1-ylpiperidin-1-yl)acetate
CID 90717015
1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968332

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride?
The IUPAC name of methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride (CID 120967453) is methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride?
The canonical SMILES for methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride is COC(=O)COc1c(C)cc(CN2CCC(N3CCNCC3)C2)cc1C.Cl.
What is the InChIKey of methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride?
The InChIKey is PLUFUZJVPNDVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.ClH/c1-15-10-17(11-16(2)20(15)26-14-19(24)25-3)12-22-7-4-18(13-22)23-8-5-21-6-9-23;/h10-11,18,21H,4-9,12-14H2,1-3H3;1H.
What are the key properties of methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride?
methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride has a molecular weight of 397.95 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride is sourced from PubChem (CID 120967453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).