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

C20H31N3O3 — CID 120967454

IUPACmethyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(C)cc(CN2CCC(N3CCNCC3)C2)cc1C
InChIInChI=1S/C20H31N3O3/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
InChIKeyGFJRSSKEPJXTCU-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.33
Rot. Bonds6

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

methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate (PubChem CID 120967454) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate
PubChem CID120967454
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Namemethyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(C)cc(CN2CCC(N3CCNCC3)C2)cc1C
InChIInChI=1S/C20H31N3O3/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
InChIKeyGFJRSSKEPJXTCU-UHFFFAOYSA-N
XLogP1.33
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate;hydrochloride
CID 120967453
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
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-[(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 2-(4-piperazin-1-ylpiperidin-1-yl)acetate
CID 90717015
1-[1-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968332
1-[1-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120968049
1-[1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968570

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate (CID 120967454) is methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate is COC(=O)COc1c(C)cc(CN2CCC(N3CCNCC3)C2)cc1C.
What is the InChIKey of methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate?
The InChIKey is GFJRSSKEPJXTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/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.
What are the key properties of methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate?
methyl 2-[2,6-dimethyl-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]phenoxy]acetate has a molecular weight of 361.49 g/mol, XLogP of 1.33, 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 is sourced from PubChem (CID 120967454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).