[5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride

C22H34ClFN2O3 — CID 69143976

IUPAC[5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
SMILESCCC1CNCCN1C(=O)OCc1cc(OCCC2CCCCC2)ccc1F.Cl
InChIInChI=1S/C22H33FN2O3.ClH/c1-2-19-15-24-11-12-25(19)22(26)28-16-18-14-20(8-9-21(18)23)27-13-10-17-6-4-3-5-7-17;/h8-9,14,17,19,24H,2-7,10-13,15-16H2,1H3;1H
InChIKeyJOEFEUOXSMCBEU-UHFFFAOYSA-N
MW428.98 g/mol
LogP4.92
Rot. Bonds7

About [5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride

[5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride (PubChem CID 69143976) has the molecular formula C22H34ClFN2O3 and a molecular weight of 428.98 g/mol. Its IUPAC name is [5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name[5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
PubChem CID69143976
Molecular FormulaC22H34ClFN2O3
Molecular Weight428.98 g/mol
Exact Mass428.22
IUPAC Name[5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
SMILESCCC1CNCCN1C(=O)OCc1cc(OCCC2CCCCC2)ccc1F.Cl
InChIInChI=1S/C22H33FN2O3.ClH/c1-2-19-15-24-11-12-25(19)22(26)28-16-18-14-20(8-9-21(18)23)27-13-10-17-6-4-3-5-7-17;/h8-9,14,17,19,24H,2-7,10-13,15-16H2,1H3;1H
InChIKeyJOEFEUOXSMCBEU-UHFFFAOYSA-N
XLogP4.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.98
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride with MolForge

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Related Compounds

(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
[2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69141655
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
[3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69143854
(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-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69143959
(2,6-difluoro-3-methoxyphenyl)methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69144074
(5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 22220005
[2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 69142808
(E)-but-2-enedioic acid;[4-(difluoromethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
CID 21021913

Frequently Asked Questions

What is the IUPAC name of [5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride?
The IUPAC name of [5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride (CID 69143976) is [5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for [5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride?
The canonical SMILES for [5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride is CCC1CNCCN1C(=O)OCc1cc(OCCC2CCCCC2)ccc1F.Cl.
What is the InChIKey of [5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride?
The InChIKey is JOEFEUOXSMCBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O3.ClH/c1-2-19-15-24-11-12-25(19)22(26)28-16-18-14-20(8-9-21(18)23)27-13-10-17-6-4-3-5-7-17;/h8-9,14,17,19,24H,2-7,10-13,15-16H2,1H3;1H.
What are the key properties of [5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride?
[5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 428.98 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-cyclohexylethoxy)-2-fluorophenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 69143976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).