ethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride

C21H26ClFN2O3 — CID 120768431

IUPACethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride
SMILESCCOC(=O)COc1ccc(CN2CCNCC2c2cccc(F)c2)cc1.Cl
InChIInChI=1S/C21H25FN2O3.ClH/c1-2-26-21(25)15-27-19-8-6-16(7-9-19)14-24-11-10-23-13-20(24)17-4-3-5-18(22)12-17;/h3-9,12,20,23H,2,10-11,13-15H2,1H3;1H
InChIKeyBHIDCQXMJBZPFQ-UHFFFAOYSA-N
MW408.90 g/mol
LogP3.34
Rot. Bonds7

About ethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride

ethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride (PubChem CID 120768431) has the molecular formula C21H26ClFN2O3 and a molecular weight of 408.90 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride
PubChem CID120768431
Molecular FormulaC21H26ClFN2O3
Molecular Weight408.90 g/mol
Exact Mass408.16
IUPAC Nameethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride
SMILESCCOC(=O)COc1ccc(CN2CCNCC2c2cccc(F)c2)cc1.Cl
InChIInChI=1S/C21H25FN2O3.ClH/c1-2-26-21(25)15-27-19-8-6-16(7-9-19)14-24-11-10-23-13-20(24)17-4-3-5-18(22)12-17;/h3-9,12,20,23H,2,10-11,13-15H2,1H3;1H
InChIKeyBHIDCQXMJBZPFQ-UHFFFAOYSA-N
XLogP3.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.90
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxyphenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120737774
2-(3-fluorophenyl)-1-[(6-methyl-3-pyridinyl)methyl]piperazine;hydrochloride
CID 120768387
2-(4-fluorophenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120736085
2-(4-chlorophenoxy)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120737113
2-(3-fluorophenyl)-1-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 120756562
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 120736388
2-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)piperazine;hydrochloride
CID 120768605
N-ethyl-5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-N-methylpyridin-2-amine;hydrochloride
CID 120846546
methyl 5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]furan-2-carboxylate
CID 120768634
2-[2-(3-fluorophenyl)piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 120757042
3-[1-[(4-fluorophenyl)methyl]piperazin-2-yl]-N-methylbenzamide
CID 110109482
N-[[4-(ethoxymethyl)phenyl]methyl]-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 120757002

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride?
The IUPAC name of ethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride (CID 120768431) is ethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride is CCOC(=O)COc1ccc(CN2CCNCC2c2cccc(F)c2)cc1.Cl.
What is the InChIKey of ethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride?
The InChIKey is BHIDCQXMJBZPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3.ClH/c1-2-26-21(25)15-27-19-8-6-16(7-9-19)14-24-11-10-23-13-20(24)17-4-3-5-18(22)12-17;/h3-9,12,20,23H,2,10-11,13-15H2,1H3;1H.
What are the key properties of ethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride?
ethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride has a molecular weight of 408.90 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]phenoxy]acetate;hydrochloride is sourced from PubChem (CID 120768431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).