[2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride

C17H25ClF2N2O4 — CID 69143959

IUPAC[2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
SMILESCCC1CNCCN1C(=O)OCc1c(F)ccc(OCCOC)c1F.Cl
InChIInChI=1S/C17H24F2N2O4.ClH/c1-3-12-10-20-6-7-21(12)17(22)25-11-13-14(18)4-5-15(16(13)19)24-9-8-23-2;/h4-5,12,20H,3,6-11H2,1-2H3;1H
InChIKeyOUXDOAYFKIQRJJ-UHFFFAOYSA-N
MW394.85 g/mol
LogP2.73
Rot. Bonds7

About [2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride

[2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride (PubChem CID 69143959) has the molecular formula C17H25ClF2N2O4 and a molecular weight of 394.85 g/mol. Its IUPAC name is [2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name[2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
PubChem CID69143959
Molecular FormulaC17H25ClF2N2O4
Molecular Weight394.85 g/mol
Exact Mass394.15
IUPAC Name[2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
SMILESCCC1CNCCN1C(=O)OCc1c(F)ccc(OCCOC)c1F.Cl
InChIInChI=1S/C17H24F2N2O4.ClH/c1-3-12-10-20-6-7-21(12)17(22)25-11-13-14(18)4-5-15(16(13)19)24-9-8-23-2;/h4-5,12,20H,3,6-11H2,1-2H3;1H
InChIKeyOUXDOAYFKIQRJJ-UHFFFAOYSA-N
XLogP2.73
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69189225
[3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69142974
(2,6-difluoro-3-methoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69144074
[3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69143854
[2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69142808
(5-butoxy-2-fluorophenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69141844
[2-fluoro-5-(3-phenoxypropoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69142341
[5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69143976
4-O-tert-butyl 1-O-[[2-fluoro-5-(3-methoxypropoxy)phenyl]methyl] (2R)-2-ethylpiperazine-1,4-dicarboxylate;[2-fluoro-5-(3-methoxypropoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 131737825
[2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69141655
(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methanol;(2-chloro-6-fluoro-4-prop-2-enoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 174469807
benzyl 2-(methoxymethyl)piperazine-1-carboxylate
CID 141396583

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride?
The IUPAC name of [2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride (CID 69143959) is [2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for [2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride?
The canonical SMILES for [2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride is CCC1CNCCN1C(=O)OCc1c(F)ccc(OCCOC)c1F.Cl.
What is the InChIKey of [2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride?
The InChIKey is OUXDOAYFKIQRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O4.ClH/c1-3-12-10-20-6-7-21(12)17(22)25-11-13-14(18)4-5-15(16(13)19)24-9-8-23-2;/h4-5,12,20H,3,6-11H2,1-2H3;1H.
What are the key properties of [2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride?
[2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 394.85 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 69143959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).