methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride

C19H32Cl2N4O3 — CID 19602885

IUPACmethyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride
SMILESCOC(=O)COc1ccc(N2CCN(CCN3CCNCC3)CC2)cc1.Cl.Cl
InChIInChI=1S/C19H30N4O3.2ClH/c1-25-19(24)16-26-18-4-2-17(3-5-18)23-14-12-22(13-15-23)11-10-21-8-6-20-7-9-21;;/h2-5,20H,6-16H2,1H3;2*1H
InChIKeyCFQQPHIRMLEWDE-UHFFFAOYSA-N
MW435.40 g/mol
LogP1.11
Rot. Bonds7

About methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride

methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride (PubChem CID 19602885) has the molecular formula C19H32Cl2N4O3 and a molecular weight of 435.40 g/mol. Its IUPAC name is methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride
PubChem CID19602885
Molecular FormulaC19H32Cl2N4O3
Molecular Weight435.40 g/mol
Exact Mass434.19
IUPAC Namemethyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride
SMILESCOC(=O)COc1ccc(N2CCN(CCN3CCNCC3)CC2)cc1.Cl.Cl
InChIInChI=1S/C19H30N4O3.2ClH/c1-25-19(24)16-26-18-4-2-17(3-5-18)23-14-12-22(13-15-23)11-10-21-8-6-20-7-9-21;;/h2-5,20H,6-16H2,1H3;2*1H
InChIKeyCFQQPHIRMLEWDE-UHFFFAOYSA-N
XLogP1.11
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[4-(piperidin-4-ylcarbamoyl)piperazin-1-yl]phenoxy]acetate;hydrochloride
CID 19602687
[1-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidin-4-yl]-dimethyl-piperidin-4-ylazanium;dihydrochloride
CID 70076370
methyl 4-(4-piperazin-1-ylphenoxy)butanoate
CID 115410755
methyl 2-[4-[4-[ethyl(piperidin-4-yl)amino]piperidin-1-yl]phenoxy]acetate
CID 19602708
butyl 2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]acetate
CID 19602691
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 42266721
methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate
CID 177042407
4-[2-(4-piperazin-1-ylphenoxy)ethyl]morpholine
CID 43510321
methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate
CID 19391362
2-(4-ethylphenoxy)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 39052897
1-(2-hydroxyphenyl)-2-(4-piperazin-1-ylphenoxy)ethanone
CID 71617659
methyl 2-[4-[[(2R)-1-acetylpiperazin-2-yl]methyl]phenoxy]acetate
CID 59447925

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride?
The IUPAC name of methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride (CID 19602885) is methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride.
What is the SMILES notation for methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride?
The canonical SMILES for methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride is COC(=O)COc1ccc(N2CCN(CCN3CCNCC3)CC2)cc1.Cl.Cl.
What is the InChIKey of methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride?
The InChIKey is CFQQPHIRMLEWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.2ClH/c1-25-19(24)16-26-18-4-2-17(3-5-18)23-14-12-22(13-15-23)11-10-21-8-6-20-7-9-21;;/h2-5,20H,6-16H2,1H3;2*1H.
What are the key properties of methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride?
methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride has a molecular weight of 435.40 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride is sourced from PubChem (CID 19602885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).